1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine

C64H52N4O — CID 170271181

About 1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine

1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine (PubChem CID 170271181) has the molecular formula C64H52N4O and a molecular weight of 893.15 g/mol. Its IUPAC name is 1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine
• PubChem CID: 170271181
• Molecular Formula: C64H52N4O
• Molecular Weight: 893.15 g/mol
• Exact Mass: 892.41
• IUPAC Name: 1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine
• SMILES: Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(Nc5ccccc5Nc5c(-c6ccccc6)cccc5-c5ccccc5)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C64H52N4O/c1-43-38-62(65-42-57(43)47-30-33-49(34-31-47)64(2,3)4)68-60-37-32-48(44-18-8-5-9-19-44)39-56(60)55-36-35-52(41-61(55)68)69-51-25-16-24-50(40-51)66-58-28-14-15-29-59(58)67-63-53(45-20-10-6-11-21-45)26-17-27-54(63)46-22-12-7-13-23-46/h5-42,66-67H,1-4H3
• InChIKey: BCIMUECWRLUXHK-UHFFFAOYSA-N
• XLogP: 17.73
• TPSA: 51.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.15
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine?

The IUPAC name of 1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine (CID 170271181) is 1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine.

What is the SMILES notation for 1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine?

The canonical SMILES for 1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine is Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(Nc5ccccc5Nc5c(-c6ccccc6)cccc5-c5ccccc5)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine?

The InChIKey is BCIMUECWRLUXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52N4O/c1-43-38-62(65-42-57(43)47-30-33-49(34-31-47)64(2,3)4)68-60-37-32-48(44-18-8-5-9-19-44)39-56(60)55-36-35-52(41-61(55)68)69-51-25-16-24-50(40-51)66-58-28-14-15-29-59(58)67-63-53(45-20-10-6-11-21-45)26-17-27-54(63)46-22-12-7-13-23-46/h5-42,66-67H,1-4H3.

What are the key properties of 1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine?

1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine has a molecular weight of 893.15 g/mol, XLogP of 17.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 170271181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).