9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole

C64H38N2 — CID 58479717

About 9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole

9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole (PubChem CID 58479717) has the molecular formula C64H38N2 and a molecular weight of 835.02 g/mol. Its IUPAC name is 9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole.

Molecular Properties

• Compound Name: 9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole
• PubChem CID: 58479717
• Molecular Formula: C64H38N2
• Molecular Weight: 835.02 g/mol
• Exact Mass: 834.30
• IUPAC Name: 9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4c5ccccc5c(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5cc6c(cc45)-c4cccc5c4c-6cc4ccccc45)ccc32)cc1
• InChI: InChI=1S/C64H38N2/c1-3-17-42(18-4-1)65-58-28-13-11-22-45(58)53-35-40(30-32-60(53)65)62-48-24-9-10-25-49(48)63(41-31-33-61-54(36-41)46-23-12-14-29-59(46)66(61)43-19-5-2-6-20-43)57-38-52-51(37-56(57)62)50-27-15-26-47-44-21-8-7-16-39(44)34-55(52)64(47)50/h1-38H
• InChIKey: BEHBMJAYOHTRFC-UHFFFAOYSA-N
• XLogP: 17.48
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.02
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole?

The IUPAC name of 9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole (CID 58479717) is 9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole.

What is the SMILES notation for 9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole?

The canonical SMILES for 9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4c5ccccc5c(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5cc6c(cc45)-c4cccc5c4c-6cc4ccccc45)ccc32)cc1.

What is the InChIKey of 9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole?

The InChIKey is BEHBMJAYOHTRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N2/c1-3-17-42(18-4-1)65-58-28-13-11-22-45(58)53-35-40(30-32-60(53)65)62-48-24-9-10-25-49(48)63(41-31-33-61-54(36-41)46-23-12-14-29-59(46)66(61)43-19-5-2-6-20-43)57-38-52-51(37-56(57)62)50-27-15-26-47-44-21-8-7-16-39(44)34-55(52)64(47)50/h1-38H.

What are the key properties of 9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole?

9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole has a molecular weight of 835.02 g/mol, XLogP of 17.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole is sourced from PubChem (CID 58479717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).