7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole

C70H42N4 — CID 118516736

About 7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole

7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole (PubChem CID 118516736) has the molecular formula C70H42N4 and a molecular weight of 939.13 g/mol. Its IUPAC name is 7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole
• PubChem CID: 118516736
• Molecular Formula: C70H42N4
• Molecular Weight: 939.13 g/mol
• Exact Mass: 938.34
• IUPAC Name: 7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccc(-c6ccc7ccc8c(-n9c%10ccccc%10c%10cc%11c%12ccccc%12n(-c%12ccccc%12)c%11cc%109)ccc9ccc6c7c98)cc5)c4cc32)cc1
• InChI: InChI=1S/C70H42N4/c1-3-15-46(16-4-1)71-60-23-11-7-19-50(60)56-39-57-52-21-9-13-25-62(52)73(66(57)41-65(56)71)48-33-27-43(28-34-48)49-35-29-44-31-37-55-64(38-32-45-30-36-54(49)69(44)70(45)55)74-63-26-14-10-22-53(63)59-40-58-51-20-8-12-24-61(51)72(67(58)42-68(59)74)47-17-5-2-6-18-47/h1-42H
• InChIKey: BSFSAGYIGPGAHN-UHFFFAOYSA-N
• XLogP: 18.64
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.13
LogP ≤ 5	18.64
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 7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole?

The IUPAC name of 7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole (CID 118516736) is 7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole.

What is the SMILES notation for 7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole?

The canonical SMILES for 7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole is c1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccc(-c6ccc7ccc8c(-n9c%10ccccc%10c%10cc%11c%12ccccc%12n(-c%12ccccc%12)c%11cc%109)ccc9ccc6c7c98)cc5)c4cc32)cc1.

What is the InChIKey of 7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole?

The InChIKey is BSFSAGYIGPGAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N4/c1-3-15-46(16-4-1)71-60-23-11-7-19-50(60)56-39-57-52-21-9-13-25-62(52)73(66(57)41-65(56)71)48-33-27-43(28-34-48)49-35-29-44-31-37-55-64(38-32-45-30-36-54(49)69(44)70(45)55)74-63-26-14-10-22-53(63)59-40-58-51-20-8-12-24-61(51)72(67(58)42-68(59)74)47-17-5-2-6-18-47/h1-42H.

What are the key properties of 7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole?

7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole has a molecular weight of 939.13 g/mol, XLogP of 18.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole is sourced from PubChem (CID 118516736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).