2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole

C47H33N — CID 130265499

About 2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole

2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole (PubChem CID 130265499) has the molecular formula C47H33N and a molecular weight of 611.79 g/mol. Its IUPAC name is 2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole
• PubChem CID: 130265499
• Molecular Formula: C47H33N
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.26
• IUPAC Name: 2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole
• SMILES: CC1(C)c2ccccc2-c2c3ccccc3c(-c3cccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)c3cccc1c23
• InChI: InChI=1S/C47H33N/c1-47(2)40-23-10-8-21-38(40)45-37-20-7-6-19-36(37)44(39-22-13-24-41(47)46(39)45)32-15-12-14-30(28-32)31-26-27-35-34-18-9-11-25-42(34)48(43(35)29-31)33-16-4-3-5-17-33/h3-29H,1-2H3
• InChIKey: QYVRYKZFLFNZIC-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole?

The IUPAC name of 2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole (CID 130265499) is 2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole.

What is the SMILES notation for 2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole?

The canonical SMILES for 2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole is CC1(C)c2ccccc2-c2c3ccccc3c(-c3cccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)c3cccc1c23.

What is the InChIKey of 2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole?

The InChIKey is QYVRYKZFLFNZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N/c1-47(2)40-23-10-8-21-38(40)45-37-20-7-6-19-36(37)44(39-22-13-24-41(47)46(39)45)32-15-12-14-30(28-32)31-26-27-35-34-18-9-11-25-42(34)48(43(35)29-31)33-16-4-3-5-17-33/h3-29H,1-2H3.

What are the key properties of 2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole?

2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole has a molecular weight of 611.79 g/mol, XLogP of 12.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 130265499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).