7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine

C69H46N4S — CID 170267406

About 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine

7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine (PubChem CID 170267406) has the molecular formula C69H46N4S and a molecular weight of 963.22 g/mol. Its IUPAC name is 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine.

Molecular Properties

• Compound Name: 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
• PubChem CID: 170267406
• Molecular Formula: C69H46N4S
• Molecular Weight: 963.22 g/mol
• Exact Mass: 962.34
• IUPAC Name: 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4nc5ccccc5s4)cc3)c3ccc4c(ccc5cc(N(c6ccc(-c7ccccc7)cc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)cc2)cc1
• InChI: InChI=1S/C69H46N4S/c1-4-14-47(15-5-1)49-26-32-55(33-27-49)71(56-36-30-51(31-37-56)69-70-65-21-11-13-23-68(65)74-69)58-38-41-61-52(44-58)24-25-53-45-59(39-42-62(53)61)72(57-34-28-50(29-35-57)48-16-6-2-7-17-48)60-40-43-67-64(46-60)63-20-10-12-22-66(63)73(67)54-18-8-3-9-19-54/h1-46H
• InChIKey: QFLOEIWKYCUWRU-UHFFFAOYSA-N
• XLogP: 19.64
• TPSA: 24.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.22
LogP ≤ 5	19.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine?

The IUPAC name of 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine (CID 170267406) is 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine.

What is the SMILES notation for 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine?

The canonical SMILES for 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine is c1ccc(-c2ccc(N(c3ccc(-c4nc5ccccc5s4)cc3)c3ccc4c(ccc5cc(N(c6ccc(-c7ccccc7)cc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)cc2)cc1.

What is the InChIKey of 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine?

The InChIKey is QFLOEIWKYCUWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H46N4S/c1-4-14-47(15-5-1)49-26-32-55(33-27-49)71(56-36-30-51(31-37-56)69-70-65-21-11-13-23-68(65)74-69)58-38-41-61-52(44-58)24-25-53-45-59(39-42-62(53)61)72(57-34-28-50(29-35-57)48-16-6-2-7-17-48)60-40-43-67-64(46-60)63-20-10-12-22-66(63)73(67)54-18-8-3-9-19-54/h1-46H.

What are the key properties of 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine?

7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine has a molecular weight of 963.22 g/mol, XLogP of 19.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine is sourced from PubChem (CID 170267406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).