2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine

C56H44N4O — CID 164731524

About 2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine

2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine (PubChem CID 164731524) has the molecular formula C56H44N4O and a molecular weight of 789.00 g/mol. Its IUPAC name is 2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine
• PubChem CID: 164731524
• Molecular Formula: C56H44N4O
• Molecular Weight: 789.00 g/mol
• Exact Mass: 788.35
• IUPAC Name: 2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(Nc5ccc6ccccc6c5Nc5c(C6=CC=C=CC=C6)cccc5-c5ccccc5)c4)cc32)c1
• InChI: InChI=1S/C56H44N4O/c1-56(2,3)41-33-34-57-53(35-41)60-51-28-14-13-25-48(51)49-31-30-44(37-52(49)60)61-43-23-15-22-42(36-43)58-50-32-29-40-21-11-12-24-47(40)55(50)59-54-45(38-17-7-4-5-8-18-38)26-16-27-46(54)39-19-9-6-10-20-39/h4,6-37,58-59H,1-3H3
• InChIKey: XOYIIFIKKYHVLY-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 51.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.00
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine?

The IUPAC name of 2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine (CID 164731524) is 2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine.

What is the SMILES notation for 2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine?

The canonical SMILES for 2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(Nc5ccc6ccccc6c5Nc5c(C6=CC=C=CC=C6)cccc5-c5ccccc5)c4)cc32)c1.

What is the InChIKey of 2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine?

The InChIKey is XOYIIFIKKYHVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N4O/c1-56(2,3)41-33-34-57-53(35-41)60-51-28-14-13-25-48(51)49-31-30-44(37-52(49)60)61-43-23-15-22-42(36-43)58-50-32-29-40-21-11-12-24-47(40)55(50)59-54-45(38-17-7-4-5-8-18-38)26-16-27-46(54)39-19-9-6-10-20-39/h4,6-37,58-59H,1-3H3.

What are the key properties of 2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine?

2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine has a molecular weight of 789.00 g/mol, XLogP of 15.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-N-(2-cyclohepta-1,3,4,6-tetraen-1-yl-6-phenylphenyl)naphthalene-1,2-diamine is sourced from PubChem (CID 164731524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).