3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene

C175H92N18S — CID 159669026

About 3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene

3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene (PubChem CID 159669026) has the molecular formula C175H92N18S and a molecular weight of 2478.85 g/mol. Its IUPAC name is 3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene
• PubChem CID: 159669026
• Molecular Formula: C175H92N18S
• Molecular Weight: 2478.85 g/mol
• Exact Mass: 2476.75
• IUPAC Name: 3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene
• SMILES: [C-]#[N+]c1nc(-n2c3cc4ccccc4cc3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)c2ccccc2n1.c1ccc2c(c1)ccc1c2c2cc3c4ccccc4n4c5ccccc5c(c2n1-c1nc(-n2c5ccccc5c5ccccc52)c2sc5ccccc5c2n1)c34.c1ccc2cc3c(cc2c1)c1cc2c4ccccc4n4c5ccccc5c(c1n3-c1ccc3c5c(cccc15)-c1nc5ccccc5nc1-3)c24.c1ccc2cc3c(cc2c1)c1cc2c4ccccc4n4c5ccccc5c(c1n3-c1ccc3c5c(cccc15)-c1nccnc1-3)c24
• InChI: InChI=1S/C50H27N5S.C46H24N4.C42H22N4.C37H19N5/c1-2-14-29-28(13-1)25-26-41-43(29)36-27-35-32-17-5-8-20-37(32)53-40-23-11-6-18-33(40)44(46(35)53)47(36)55(41)50-51-45-34-19-7-12-24-42(34)56-48(45)49(52-50)54-38-21-9-3-15-30(38)31-16-4-10-22-39(31)54;1-2-11-26-23-40-32(22-25(26)10-1)34-24-33-27-12-3-7-18-37(27)49-38-19-8-4-13-29(38)42(45(33)49)46(34)50(40)39-21-20-31-41-28(39)14-9-15-30(41)43-44(31)48-36-17-6-5-16-35(36)47-43;1-2-9-24-21-36-30(20-23(24)8-1)32-22-31-25-10-3-5-14-33(25)45-34-15-6-4-11-27(34)38(41(31)45)42(32)46(36)35-17-16-29-37-26(35)12-7-13-28(37)39-40(29)44-19-18-43-39;1-38-37-39-29-15-7-4-13-24(29)36(40-37)42-32-19-22-11-3-2-10-21(22)18-26(32)28-20-27-23-12-5-8-16-30(23)41-31-17-9-6-14-25(31)33(34(27)41)35(28)42/h1-27H;1-24H;1-22H;2-20H
• InChIKey: MTTUWLRUDGTKNN-UHFFFAOYSA-N
• XLogP: 45.43
• TPSA: 149.77 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2478.85
LogP ≤ 5	45.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene?

The IUPAC name of 3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene (CID 159669026) is 3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene is [C-]#[N+]c1nc(-n2c3cc4ccccc4cc3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)c2ccccc2n1.c1ccc2c(c1)ccc1c2c2cc3c4ccccc4n4c5ccccc5c(c2n1-c1nc(-n2c5ccccc5c5ccccc52)c2sc5ccccc5c2n1)c34.c1ccc2cc3c(cc2c1)c1cc2c4ccccc4n4c5ccccc5c(c1n3-c1ccc3c5c(cccc15)-c1nc5ccccc5nc1-3)c24.c1ccc2cc3c(cc2c1)c1cc2c4ccccc4n4c5ccccc5c(c1n3-c1ccc3c5c(cccc15)-c1nccnc1-3)c24.

What is the InChIKey of 3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene?

The InChIKey is MTTUWLRUDGTKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5S.C46H24N4.C42H22N4.C37H19N5/c1-2-14-29-28(13-1)25-26-41-43(29)36-27-35-32-17-5-8-20-37(32)53-40-23-11-6-18-33(40)44(46(35)53)47(36)55(41)50-51-45-34-19-7-12-24-42(34)56-48(45)49(52-50)54-38-21-9-3-15-30(38)31-16-4-10-22-39(31)54;1-2-11-26-23-40-32(22-25(26)10-1)34-24-33-27-12-3-7-18-37(27)49-38-19-8-4-13-29(38)42(45(33)49)46(34)50(40)39-21-20-31-41-28(39)14-9-15-30(41)43-44(31)48-36-17-6-5-16-35(36)47-43;1-2-9-24-21-36-30(20-23(24)8-1)32-22-31-25-10-3-5-14-33(25)45-34-15-6-4-11-27(34)38(41(31)45)42(32)46(36)35-17-16-29-37-26(35)12-7-13-28(37)39-40(29)44-19-18-43-39;1-38-37-39-29-15-7-4-13-24(29)36(40-37)42-32-19-22-11-3-2-10-21(22)18-26(32)28-20-27-23-12-5-8-16-30(23)41-31-17-9-6-14-25(31)33(34(27)41)35(28)42/h1-27H;1-24H;1-22H;2-20H.

What are the key properties of 3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene?

3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 2478.85 g/mol, XLogP of 45.43, 5 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acenaphthyleno[1,2-b]quinoxalin-3-yl-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;3-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene;3-(2-isocyanoquinazolin-4-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 159669026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).