10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

C40H23N3S2 — CID 140955154

About 10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 140955154) has the molecular formula C40H23N3S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 140955154
• Molecular Formula: C40H23N3S2
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.13
• IUPAC Name: 10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
• SMILES: c1ccc(-n2c3cc(Sc4ccc5c6ccccc6c6cccnc6c5c4)ccc3c3ccc4sc5ccccc5c4c32)nc1
• InChI: InChI=1S/C40H23N3S2/c1-2-9-27-26(8-1)28-16-14-24(22-33(28)39-30(27)11-7-21-42-39)44-25-15-17-29-31-18-19-36-38(32-10-3-4-12-35(32)45-36)40(31)43(34(29)23-25)37-13-5-6-20-41-37/h1-23H
• InChIKey: VMOHTVYNEWUDDM-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (CID 140955154) is 10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.

What is the SMILES notation for 10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?

The canonical SMILES for 10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is c1ccc(-n2c3cc(Sc4ccc5c6ccccc6c6cccnc6c5c4)ccc3c3ccc4sc5ccccc5c4c32)nc1.

What is the InChIKey of 10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?

The InChIKey is VMOHTVYNEWUDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S2/c1-2-9-27-26(8-1)28-16-14-24(22-33(28)39-30(27)11-7-21-42-39)44-25-15-17-29-31-18-19-36-38(32-10-3-4-12-35(32)45-36)40(31)43(34(29)23-25)37-13-5-6-20-41-37/h1-23H.

What are the key properties of 10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?

10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 609.78 g/mol, XLogP of 11.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-phenanthro[10,9-b]pyridin-11-ylsulfanyl-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 140955154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).