3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole

C71H55N — CID 121431071

About 3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole

3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole (PubChem CID 121431071) has the molecular formula C71H55N and a molecular weight of 922.23 g/mol. Its IUPAC name is 3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole
• PubChem CID: 121431071
• Molecular Formula: C71H55N
• Molecular Weight: 922.23 g/mol
• Exact Mass: 921.43
• IUPAC Name: 3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole
• SMILES: CC(C)(C)C1(C(C)(C)C)c2c(ccc3cc(-c4ccc(-c5c6ccccc6c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6ccccc56)cc4)ccc23)-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C71H55N/c1-69(2,3)71(70(4,5)6)67-50-39-36-46(42-47(50)37-40-60(67)66-54-25-12-10-22-51(54)52-23-11-17-30-59(52)68(66)71)44-32-34-45(35-33-44)64-55-26-13-15-28-57(55)65(58-29-16-14-27-56(58)64)48-38-41-63-61(43-48)53-24-18-19-31-62(53)72(63)49-20-8-7-9-21-49/h7-43H,1-6H3
• InChIKey: XNXFLEGSZGDJGI-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.23
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole?

The IUPAC name of 3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole (CID 121431071) is 3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole is CC(C)(C)C1(C(C)(C)C)c2c(ccc3cc(-c4ccc(-c5c6ccccc6c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6ccccc56)cc4)ccc23)-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole?

The InChIKey is XNXFLEGSZGDJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H55N/c1-69(2,3)71(70(4,5)6)67-50-39-36-46(42-47(50)37-40-60(67)66-54-25-12-10-22-51(54)52-23-11-17-30-59(52)68(66)71)44-32-34-45(35-33-44)64-55-26-13-15-28-57(55)65(58-29-16-14-27-56(58)64)48-38-41-63-61(43-48)53-24-18-19-31-62(53)72(63)49-20-8-7-9-21-49/h7-43H,1-6H3.

What are the key properties of 3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole?

3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole has a molecular weight of 922.23 g/mol, XLogP of 19.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole is sourced from PubChem (CID 121431071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).