3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole

C75H48N4 — CID 88559482

About 3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole

3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole (PubChem CID 88559482) has the molecular formula C75H48N4 and a molecular weight of 1005.24 g/mol. Its IUPAC name is 3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole.

Molecular Properties

• Compound Name: 3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole
• PubChem CID: 88559482
• Molecular Formula: C75H48N4
• Molecular Weight: 1005.24 g/mol
• Exact Mass: 1004.39
• IUPAC Name: 3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole
• SMILES: C=Cc1c(/C=C\C)c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-c6cc7ccccc7c7ccccc67)cc(-c6cc7ccccc7c7ccccc67)n5)ccc43)cc2c2ccccc12
• InChI: InChI=1S/C75H48N4/c1-3-19-54-51(4-2)55-24-9-12-27-58(55)64-44-50(36-37-61(54)64)78-71-32-17-15-30-62(71)67-40-46(34-38-73(67)78)47-35-39-74-68(41-47)63-31-16-18-33-72(63)79(74)75-76-69(65-42-48-20-5-7-22-52(48)56-25-10-13-28-59(56)65)45-70(77-75)66-43-49-21-6-8-23-53(49)57-26-11-14-29-60(57)66/h3-45H,2H2,1H3/b19-3-
• InChIKey: UTSAYBVUIIAGRW-OQOIWIOPSA-N
• XLogP: 20.27
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.24
LogP ≤ 5	20.27
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 3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole?

The IUPAC name of 3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole (CID 88559482) is 3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole.

What is the SMILES notation for 3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole?

The canonical SMILES for 3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole is C=Cc1c(/C=C\C)c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-c6cc7ccccc7c7ccccc67)cc(-c6cc7ccccc7c7ccccc67)n5)ccc43)cc2c2ccccc12.

What is the InChIKey of 3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole?

The InChIKey is UTSAYBVUIIAGRW-OQOIWIOPSA-N. The full InChI is InChI=1S/C75H48N4/c1-3-19-54-51(4-2)55-24-9-12-27-58(55)64-44-50(36-37-61(54)64)78-71-32-17-15-30-62(71)67-40-46(34-38-73(67)78)47-35-39-74-68(41-47)63-31-16-18-33-72(63)79(74)75-76-69(65-42-48-20-5-7-22-52(48)56-25-10-13-28-59(56)65)45-70(77-75)66-43-49-21-6-8-23-53(49)57-26-11-14-29-60(57)66/h3-45H,2H2,1H3/b19-3-.

What are the key properties of 3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole?

3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole has a molecular weight of 1005.24 g/mol, XLogP of 20.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole is sourced from PubChem (CID 88559482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).