3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine

C82H65N5 — CID 59132897

About 3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine

3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine (PubChem CID 59132897) has the molecular formula C82H65N5 and a molecular weight of 1120.46 g/mol. Its IUPAC name is 3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine.

Molecular Properties

• Compound Name: 3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine
• PubChem CID: 59132897
• Molecular Formula: C82H65N5
• Molecular Weight: 1120.46 g/mol
• Exact Mass: 1119.52
• IUPAC Name: 3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(N(c3ccc4c(c3)c3cc(N(c5ccc6c(c5)c5cc(C(C)(C)C)ccc5n6-c5ccccc5)c5cccc6ccccc56)ccc3n4-c3ccccc3)c3cccc4ccccc34)ccc1n2-c1ccccc1
• InChI: InChI=1S/C82H65N5/c1-81(2,3)56-36-42-75-67(48-56)69-50-61(38-44-77(69)85(75)58-26-10-7-11-27-58)83(73-34-20-24-54-22-16-18-32-65(54)73)63-40-46-79-71(52-63)72-53-64(41-47-80(72)87(79)60-30-14-9-15-31-60)84(74-35-21-25-55-23-17-19-33-66(55)74)62-39-45-78-70(51-62)68-49-57(82(4,5)6)37-43-76(68)86(78)59-28-12-8-13-29-59/h7-53H,1-6H3
• InChIKey: UHSKMAYVZXTZND-UHFFFAOYSA-N
• XLogP: 22.82
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.46
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine?

The IUPAC name of 3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine (CID 59132897) is 3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine.

What is the SMILES notation for 3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine?

The canonical SMILES for 3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine is CC(C)(C)c1ccc2c(c1)c1cc(N(c3ccc4c(c3)c3cc(N(c5ccc6c(c5)c5cc(C(C)(C)C)ccc5n6-c5ccccc5)c5cccc6ccccc56)ccc3n4-c3ccccc3)c3cccc4ccccc34)ccc1n2-c1ccccc1.

What is the InChIKey of 3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine?

The InChIKey is UHSKMAYVZXTZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H65N5/c1-81(2,3)56-36-42-75-67(48-56)69-50-61(38-44-77(69)85(75)58-26-10-7-11-27-58)83(73-34-20-24-54-22-16-18-32-65(54)73)63-40-46-79-71(52-63)72-53-64(41-47-80(72)87(79)60-30-14-9-15-31-60)84(74-35-21-25-55-23-17-19-33-66(55)74)62-39-45-78-70(51-62)68-49-57(82(4,5)6)37-43-76(68)86(78)59-28-12-8-13-29-59/h7-53H,1-6H3.

What are the key properties of 3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine?

3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine has a molecular weight of 1120.46 g/mol, XLogP of 22.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine is sourced from PubChem (CID 59132897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).