12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole

C65H39N3 — CID 170205488

About 12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole

12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole (PubChem CID 170205488) has the molecular formula C65H39N3 and a molecular weight of 862.05 g/mol. Its IUPAC name is 12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole
• PubChem CID: 170205488
• Molecular Formula: C65H39N3
• Molecular Weight: 862.05 g/mol
• Exact Mass: 861.31
• IUPAC Name: 12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole
• SMILES: C1=Cc2cccc3c2C2C1=CC(c1cc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6cccc7ccccc67)c54)cc(-c4cc5ccc6cccc7ccc(c4)c5c67)n1)=CC2C=C3
• InChI: InChI=1S/C65H39N3/c1-2-16-50-38(10-1)11-9-21-56(50)68-58-20-6-4-18-53(58)64-59(68)31-30-52-51-17-3-5-19-57(51)67(65(52)64)49-36-54(47-32-43-26-22-39-12-7-13-40-23-27-44(33-47)62(43)60(39)40)66-55(37-49)48-34-45-28-24-41-14-8-15-42-25-29-46(35-48)63(45)61(41)42/h1-37,43,62H
• InChIKey: YWSOFBRQGUXBIU-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.05
LogP ≤ 5	16.77
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 12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole?

The IUPAC name of 12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole (CID 170205488) is 12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole.

What is the SMILES notation for 12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole?

The canonical SMILES for 12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole is C1=Cc2cccc3c2C2C1=CC(c1cc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6cccc7ccccc67)c54)cc(-c4cc5ccc6cccc7ccc(c4)c5c67)n1)=CC2C=C3.

What is the InChIKey of 12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole?

The InChIKey is YWSOFBRQGUXBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N3/c1-2-16-50-38(10-1)11-9-21-56(50)68-58-20-6-4-18-53(58)64-59(68)31-30-52-51-17-3-5-19-57(51)67(65(52)64)49-36-54(47-32-43-26-22-39-12-7-13-40-23-27-44(33-47)62(43)60(39)40)66-55(37-49)48-34-45-28-24-41-14-8-15-42-25-29-46(35-48)63(45)61(41)42/h1-37,43,62H.

What are the key properties of 12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole?

12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole has a molecular weight of 862.05 g/mol, XLogP of 16.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(3a,10b-dihydropyren-2-yl)-6-pyren-2-yl-4-pyridinyl]-5-naphthalen-1-ylindolo[3,2-c]carbazole is sourced from PubChem (CID 170205488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).