1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine

C54H47N5O — CID 176781972

About 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine

1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine (PubChem CID 176781972) has the molecular formula C54H47N5O and a molecular weight of 782.00 g/mol. Its IUPAC name is 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
• PubChem CID: 176781972
• Molecular Formula: C54H47N5O
• Molecular Weight: 782.00 g/mol
• Exact Mass: 781.38
• IUPAC Name: 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
• SMILES: Cc1cc(C)c(Nc2ccccc2Nc2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc3c4ccccc4n(-c4ccccc4)c23)c(C)c1
• InChI: InChI=1S/C54H47N5O/c1-34-28-35(2)52(36(3)29-34)57-46-21-13-12-20-45(46)56-47-32-40(31-44-42-19-11-14-22-48(42)58(53(44)47)38-16-8-7-9-17-38)60-39-24-25-43-41-18-10-15-23-49(41)59(50(43)33-39)51-30-37(26-27-55-51)54(4,5)6/h7-33,56-57H,1-6H3
• InChIKey: ZVQRGHVIZLIIJK-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 56.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.00
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine?

The IUPAC name of 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine (CID 176781972) is 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine.

What is the SMILES notation for 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine?

The canonical SMILES for 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine is Cc1cc(C)c(Nc2ccccc2Nc2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc3c4ccccc4n(-c4ccccc4)c23)c(C)c1.

What is the InChIKey of 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine?

The InChIKey is ZVQRGHVIZLIIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47N5O/c1-34-28-35(2)52(36(3)29-34)57-46-21-13-12-20-45(46)56-47-32-40(31-44-42-19-11-14-22-48(42)58(53(44)47)38-16-8-7-9-17-38)60-39-24-25-43-41-18-10-15-23-49(41)59(50(43)33-39)51-30-37(26-27-55-51)54(4,5)6/h7-33,56-57H,1-6H3.

What are the key properties of 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine?

1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine has a molecular weight of 782.00 g/mol, XLogP of 14.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 176781972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).