5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole

C92H50N4 — CID 58029153

About 5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole

5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole (PubChem CID 58029153) has the molecular formula C92H50N4 and a molecular weight of 1211.44 g/mol. Its IUPAC name is 5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole
• PubChem CID: 58029153
• Molecular Formula: C92H50N4
• Molecular Weight: 1211.44 g/mol
• Exact Mass: 1210.40
• IUPAC Name: 5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole
• SMILES: c1cc2ccc3cc(-c4cc(-n5c6ccccc6c6c5ccc5c7ccccc7n(-c7cc(-c8cc9ccc%10cccc%11ccc(c8)c9c%10%11)nc(-c8cc9ccc%10cccc%11ccc(c8)c9c%10%11)c7)c56)cc(-c5cc6ccc7cccc8ccc(c5)c6c78)n4)cc4ccc(c1)c2c34
• InChI: InChI=1S/C92H50N4/c1-3-19-80-73(17-1)74-37-38-82-91(92(74)96(80)72-49-78(69-43-63-33-25-55-13-7-14-56-26-34-64(44-69)89(63)85(55)56)94-79(50-72)70-45-65-35-27-57-15-8-16-58-28-36-66(46-70)90(65)86(57)58)75-18-2-4-20-81(75)95(82)71-47-76(67-39-59-29-21-51-9-5-10-52-22-30-60(40-67)87(59)83(51)52)93-77(48-71)68-41-61-31-23-53-11-6-12-54-24-32-62(42-68)88(61)84(53)54/h1-50H
• InChIKey: QIQDJYJFPGUGHQ-UHFFFAOYSA-N
• XLogP: 24.93
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1211.44
LogP ≤ 5	24.93
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 5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole?

The IUPAC name of 5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole (CID 58029153) is 5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole.

What is the SMILES notation for 5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole?

The canonical SMILES for 5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole is c1cc2ccc3cc(-c4cc(-n5c6ccccc6c6c5ccc5c7ccccc7n(-c7cc(-c8cc9ccc%10cccc%11ccc(c8)c9c%10%11)nc(-c8cc9ccc%10cccc%11ccc(c8)c9c%10%11)c7)c56)cc(-c5cc6ccc7cccc8ccc(c5)c6c78)n4)cc4ccc(c1)c2c34.

What is the InChIKey of 5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole?

The InChIKey is QIQDJYJFPGUGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H50N4/c1-3-19-80-73(17-1)74-37-38-82-91(92(74)96(80)72-49-78(69-43-63-33-25-55-13-7-14-56-26-34-64(44-69)89(63)85(55)56)94-79(50-72)70-45-65-35-27-57-15-8-16-58-28-36-66(46-70)90(65)86(57)58)75-18-2-4-20-81(75)95(82)71-47-76(67-39-59-29-21-51-9-5-10-52-22-30-60(40-67)87(59)83(51)52)93-77(48-71)68-41-61-31-23-53-11-6-12-54-24-32-62(42-68)88(61)84(53)54/h1-50H.

What are the key properties of 5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole?

5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole has a molecular weight of 1211.44 g/mol, XLogP of 24.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12-bis[2,6-di(pyren-2-yl)-4-pyridinyl]indolo[3,2-c]carbazole is sourced from PubChem (CID 58029153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).