13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene

C106H67ClN6S2 — CID 163731740

About 13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene

13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene (PubChem CID 163731740) has the molecular formula C106H67ClN6S2 and a molecular weight of 1524.33 g/mol. Its IUPAC name is 13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
• PubChem CID: 163731740
• Molecular Formula: C106H67ClN6S2
• Molecular Weight: 1524.33 g/mol
• Exact Mass: 1522.46
• IUPAC Name: 13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
• SMILES: CC1(C)c2ccccc2-c2nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6c6ccccc6c5ccc43)nc(-c3ccc4c(c3)sc3ccccc34)c21.CC1(C)c2ccccc2-c2nc(Cl)nc(-c3ccc4c(c3)sc3ccccc34)c21.c1ccc2cc3c(cc2c1)[nH]c1ccc2c4ccccc4c4ccccc4c2c13
• InChI: InChI=1S/C53H33N3S.C28H17N.C25H17ClN2S/c1-53(2)42-21-11-9-20-40(42)51-49(53)50(32-23-24-37-36-18-10-12-22-45(36)57-46(37)29-32)54-52(55-51)56-43-26-25-39-35-17-6-5-15-33(35)34-16-7-8-19-38(34)47(39)48(43)41-27-30-13-3-4-14-31(30)28-44(41)56;1-2-8-18-16-26-24(15-17(18)7-1)28-25(29-26)14-13-23-21-11-4-3-9-19(21)20-10-5-6-12-22(20)27(23)28;1-25(2)18-9-5-3-8-17(18)23-21(25)22(27-24(26)28-23)14-11-12-16-15-7-4-6-10-19(15)29-20(16)13-14/h3-29H,1-2H3;1-16,29H;3-13H,1-2H3
• InChIKey: LADLWECKNQSZCH-UHFFFAOYSA-N
• XLogP: 29.93
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1524.33
LogP ≤ 5	29.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The IUPAC name of 13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene (CID 163731740) is 13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The canonical SMILES for 13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene is CC1(C)c2ccccc2-c2nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6c6ccccc6c5ccc43)nc(-c3ccc4c(c3)sc3ccccc34)c21.CC1(C)c2ccccc2-c2nc(Cl)nc(-c3ccc4c(c3)sc3ccccc34)c21.c1ccc2cc3c(cc2c1)[nH]c1ccc2c4ccccc4c4ccccc4c2c13.

What is the InChIKey of 13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The InChIKey is LADLWECKNQSZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S.C28H17N.C25H17ClN2S/c1-53(2)42-21-11-9-20-40(42)51-49(53)50(32-23-24-37-36-18-10-12-22-45(36)57-46(37)29-32)54-52(55-51)56-43-26-25-39-35-17-6-5-15-33(35)34-16-7-8-19-38(34)47(39)48(43)41-27-30-13-3-4-14-31(30)28-44(41)56;1-2-8-18-16-26-24(15-17(18)7-1)28-25(29-26)14-13-23-21-11-4-3-9-19(21)20-10-5-6-12-22(20)27(23)28;1-25(2)18-9-5-3-8-17(18)23-21(25)22(27-24(26)28-23)14-11-12-16-15-7-4-6-10-19(15)29-20(16)13-14/h3-29H,1-2H3;1-16,29H;3-13H,1-2H3.

What are the key properties of 13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 1524.33 g/mol, XLogP of 29.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 163731740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).