13-(4-dibenzothiophen-4-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

C53H33N3S — CID 162472972

About 13-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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 162472972) has the molecular formula C53H33N3S and a molecular weight of 743.94 g/mol. Its IUPAC name is 13-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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: 162472972
• Molecular Formula: C53H33N3S
• Molecular Weight: 743.94 g/mol
• Exact Mass: 743.24
• IUPAC Name: 13-(4-dibenzothiophen-4-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(-c3cccc4c3sc3ccccc34)c21
• InChI: InChI=1S/C53H33N3S/c1-53(2)42-24-11-9-21-39(42)49-48(53)50(40-23-13-22-38-35-19-10-12-25-45(35)57-51(38)40)55-52(54-49)56-43-27-26-37-34-18-6-5-16-32(34)33-17-7-8-20-36(33)46(37)47(43)41-28-30-14-3-4-15-31(30)29-44(41)56/h3-29H,1-2H3
• InChIKey: CGJWVECRMVLNSD-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.94
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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 162472972) is 13-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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(-c3cccc4c3sc3ccccc34)c21.

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

What are the key properties of 13-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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 743.94 g/mol, XLogP of 14.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-dibenzothiophen-4-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 162472972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).