2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene

C192H106N16S2 — CID 162114054

About 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene

2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene (PubChem CID 162114054) has the molecular formula C192H106N16S2 and a molecular weight of 2701.21 g/mol. Its IUPAC name is 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
• PubChem CID: 162114054
• Molecular Formula: C192H106N16S2
• Molecular Weight: 2701.21 g/mol
• Exact Mass: 2698.82
• IUPAC Name: 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
• SMILES: c1ccc(-c2nc(-n3c4cc5c6ccccc6n6c7ccccc7c(c4c4ccc7ccccc7c43)c56)nc3c2sc2ccccc23)cc1.c1ccc2c(c1)cc(-c1nc(-n3c4cc5c6ccccc6n6c7ccccc7c(c4c4ccc7ccccc7c43)c56)c3ccccc3n1)c1ccccc12.c1ccc2c(c1)ccc1ccc(-c3nc(-n4c5cc6c7ccccc7n7c8ccccc8c(c5c5ccc8ccccc8c54)c67)c4ccccc4n3)cc12.c1ccc2cc(-c3nc(-n4c5cc6c7ccccc7n7c8ccccc8c(c5c5ccc8ccccc8c54)c67)nc4c3sc3ccccc34)ccc2c1
• InChI: InChI=1S/2C50H28N4.C48H26N4S.C44H24N4S/c1-4-16-32-29(13-1)25-26-38-45-44(28-39-35-19-8-11-23-42(35)53-43-24-12-9-21-37(43)46(45)48(39)53)54(47(32)38)50-36-20-7-10-22-41(36)51-49(52-50)40-27-30-14-2-3-15-31(30)33-17-5-6-18-34(33)40;1-3-13-33-29(11-1)21-22-31-23-24-32(27-39(31)33)49-51-41-18-8-5-16-36(41)50(52-49)54-44-28-40-35-15-6-9-19-42(35)53-43-20-10-7-17-37(43)46(48(40)53)45(44)38-26-25-30-12-2-4-14-34(30)47(38)54;1-2-13-29-25-30(22-21-27(29)11-1)43-47-44(34-17-7-10-20-40(34)53-47)50-48(49-43)52-39-26-36-32-15-5-8-18-37(32)51-38-19-9-6-16-33(38)42(46(36)51)41(39)35-24-23-28-12-3-4-14-31(28)45(35)52;1-2-13-26(14-3-1)39-43-40(30-18-8-11-21-36(30)49-43)46-44(45-39)48-35-24-32-28-16-6-9-19-33(28)47-34-20-10-7-17-29(34)38(42(32)47)37(35)31-23-22-25-12-4-5-15-27(25)41(31)48/h2*1-28H;1-26H;1-24H
• InChIKey: ZGNLOXLNMVHOKF-UHFFFAOYSA-N
• XLogP: 50.98
• TPSA: 140.48 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2701.21
LogP ≤ 5	50.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene?

The IUPAC name of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene (CID 162114054) is 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene is c1ccc(-c2nc(-n3c4cc5c6ccccc6n6c7ccccc7c(c4c4ccc7ccccc7c43)c56)nc3c2sc2ccccc23)cc1.c1ccc2c(c1)cc(-c1nc(-n3c4cc5c6ccccc6n6c7ccccc7c(c4c4ccc7ccccc7c43)c56)c3ccccc3n1)c1ccccc12.c1ccc2c(c1)ccc1ccc(-c3nc(-n4c5cc6c7ccccc7n7c8ccccc8c(c5c5ccc8ccccc8c54)c67)c4ccccc4n3)cc12.c1ccc2cc(-c3nc(-n4c5cc6c7ccccc7n7c8ccccc8c(c5c5ccc8ccccc8c54)c67)nc4c3sc3ccccc34)ccc2c1.

What is the InChIKey of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene?

The InChIKey is ZGNLOXLNMVHOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H28N4.C48H26N4S.C44H24N4S/c1-4-16-32-29(13-1)25-26-38-45-44(28-39-35-19-8-11-23-42(35)53-43-24-12-9-21-37(43)46(45)48(39)53)54(47(32)38)50-36-20-7-10-22-41(36)51-49(52-50)40-27-30-14-2-3-15-31(30)33-17-5-6-18-34(33)40;1-3-13-33-29(11-1)21-22-31-23-24-32(27-39(31)33)49-51-41-18-8-5-16-36(41)50(52-49)54-44-28-40-35-15-6-9-19-42(35)53-43-20-10-7-17-37(43)46(48(40)53)45(44)38-26-25-30-12-2-4-14-34(30)47(38)54;1-2-13-29-25-30(22-21-27(29)11-1)43-47-44(34-17-7-10-20-40(34)53-47)50-48(49-43)52-39-26-36-32-15-5-8-18-37(32)51-38-19-9-6-16-33(38)42(46(36)51)41(39)35-24-23-28-12-3-4-14-31(28)45(35)52;1-2-13-26(14-3-1)39-43-40(30-18-8-11-21-36(30)49-43)46-44(45-39)48-35-24-32-28-16-6-9-19-33(28)47-34-20-10-7-17-29(34)38(42(32)47)37(35)31-23-22-25-12-4-5-15-27(25)41(31)48/h2*1-28H;1-26H;1-24H.

What are the key properties of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene?

2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 2701.21 g/mol, XLogP of 50.98, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;13-(2-phenanthren-3-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(2-phenanthren-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 162114054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).