2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

C54H29N5S — CID 130258335

IUPAC2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc3c(cc2c1)c1cc2c4ccccc4n4c5ccccc5c(c1n3-c1nc(-n3c5ccccc5c5c6ccccc6ccc53)nc3c1sc1ccccc13)c24
InChIInChI=1S/C54H29N5S/c1-2-15-32-28-45-38(27-31(32)14-1)40-29-39-34-17-5-9-21-41(34)57-42-22-10-7-19-36(42)48(50(39)57)51(40)59(45)53-52-49(37-20-8-12-24-46(37)60-52)55-54(56-53)58-43-23-11-6-18-35(43)47-33-16-4-3-13-30(33)25-26-44(47)58/h1-29H
InChIKeyNGAHRWKASDCEQP-UHFFFAOYSA-N
MW779.93 g/mol
LogP14.50
Rot. Bonds2

About 2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130258335) has the molecular formula C54H29N5S and a molecular weight of 779.93 g/mol. Its IUPAC name is 2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130258335
Molecular FormulaC54H29N5S
Molecular Weight779.93 g/mol
Exact Mass779.21
IUPAC Name2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc3c(cc2c1)c1cc2c4ccccc4n4c5ccccc5c(c1n3-c1nc(-n3c5ccccc5c5c6ccccc6ccc53)nc3c1sc1ccccc13)c24
InChIInChI=1S/C54H29N5S/c1-2-15-32-28-45-38(27-31(32)14-1)40-29-39-34-17-5-9-21-41(34)57-42-22-10-7-19-36(42)48(50(39)57)51(40)59(45)53-52-49(37-20-8-12-24-46(37)60-52)55-54(56-53)58-43-23-11-6-18-35(43)47-33-16-4-3-13-30(33)25-26-44(47)58/h1-29H
InChIKeyNGAHRWKASDCEQP-UHFFFAOYSA-N
XLogP14.50
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.93
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-(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-tetradecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;4-carbazol-9-yl-2-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157103090
2-benzo[c]carbazol-7-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-carbazol-9-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 159606149
4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258307
4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258230
4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130259445
4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130259201
4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 138708681
2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130260242
4-benzo[c]carbazol-7-yl-2-[21-methyl-20-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3,19-diazahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1(22),2(10),4,6,8,11,13,15,17,20-decaen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138751996
28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158581734
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
8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]-4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266003

Frequently Asked Questions

What is the IUPAC name of 2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 130258335) is 2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc3c(cc2c1)c1cc2c4ccccc4n4c5ccccc5c(c1n3-c1nc(-n3c5ccccc5c5c6ccccc6ccc53)nc3c1sc1ccccc13)c24.
What is the InChIKey of 2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is NGAHRWKASDCEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29N5S/c1-2-15-32-28-45-38(27-31(32)14-1)40-29-39-34-17-5-9-21-41(34)57-42-22-10-7-19-36(42)48(50(39)57)51(40)59(45)53-52-49(37-20-8-12-24-46(37)60-52)55-54(56-53)58-43-23-11-6-18-35(43)47-33-16-4-3-13-30(33)25-26-44(47)58/h1-29H.
What are the key properties of 2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 779.93 g/mol, XLogP of 14.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[c]carbazol-7-yl-4-(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-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130258335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).