13-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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

C54H34N2S — CID 162472878

About 13-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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 162472878) has the molecular formula C54H34N2S and a molecular weight of 742.95 g/mol. Its IUPAC name is 13-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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: 162472878
• Molecular Formula: C54H34N2S
• Molecular Weight: 742.95 g/mol
• Exact Mass: 742.24
• IUPAC Name: 13-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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)c(-c3cccc4c3sc3ccccc34)cc21
• InChI: InChI=1S/C54H34N2S/c1-54(2)44-24-11-9-21-41(44)51-45(54)30-42(40-23-13-22-39-36-19-10-12-25-48(36)57-52(39)40)53(55-51)56-46-27-26-38-35-18-6-5-16-33(35)34-17-7-8-20-37(34)49(38)50(46)43-28-31-14-3-4-15-32(31)29-47(43)56/h3-30H,1-2H3
• InChIKey: HGZSPSLMECCGIG-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.95
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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 162472878) is 13-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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)c(-c3cccc4c3sc3ccccc34)cc21.

What is the InChIKey of 13-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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 HGZSPSLMECCGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2S/c1-54(2)44-24-11-9-21-41(44)51-45(54)30-42(40-23-13-22-39-36-19-10-12-25-48(36)57-52(39)40)53(55-51)56-46-27-26-38-35-18-6-5-16-33(35)34-17-7-8-20-37(34)49(38)50(46)43-28-31-14-3-4-15-32(31)29-47(43)56/h3-30H,1-2H3.

What are the key properties of 13-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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 742.95 g/mol, XLogP of 15.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(3-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-b]pyridin-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 162472878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).