4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile

C67H43N5S — CID 166644754

About 4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile

4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile (PubChem CID 166644754) has the molecular formula C67H43N5S and a molecular weight of 950.18 g/mol. Its IUPAC name is 4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile
• PubChem CID: 166644754
• Molecular Formula: C67H43N5S
• Molecular Weight: 950.18 g/mol
• Exact Mass: 949.32
• IUPAC Name: 4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccccc3c3ccc(N(c4ccccc4)c4ccc(N(c5ccc(Nc6ccc7c(c6)sc6ccc8ccccc8c67)cc5)c5ccc6c(ccc7ccccc76)c5)cc4)cc32)cc1
• InChI: InChI=1S/C67H43N5S/c68-43-44-18-26-54(27-19-44)72-63-17-9-8-16-60(63)61-38-35-56(42-64(61)72)70(50-12-2-1-3-13-50)52-30-32-53(33-31-52)71(55-34-37-58-47(40-55)21-20-45-10-4-6-14-57(45)58)51-28-23-48(24-29-51)69-49-25-36-62-66(41-49)73-65-39-22-46-11-5-7-15-59(46)67(62)65/h1-42,69H
• InChIKey: IBHHCWXERSTWAX-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 47.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.18
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile (CID 166644754) is 4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile?

The canonical SMILES for 4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3ccc(N(c4ccccc4)c4ccc(N(c5ccc(Nc6ccc7c(c6)sc6ccc8ccccc8c67)cc5)c5ccc6c(ccc7ccccc76)c5)cc4)cc32)cc1.

What is the InChIKey of 4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile?

The InChIKey is IBHHCWXERSTWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H43N5S/c68-43-44-18-26-54(27-19-44)72-63-17-9-8-16-60(63)61-38-35-56(42-64(61)72)70(50-12-2-1-3-13-50)52-30-32-53(33-31-52)71(55-34-37-58-47(40-55)21-20-45-10-4-6-14-57(45)58)51-28-23-48(24-29-51)69-49-25-36-62-66(41-49)73-65-39-22-46-11-5-7-15-59(46)67(62)65/h1-42,69H.

What are the key properties of 4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile?

4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile has a molecular weight of 950.18 g/mol, XLogP of 19.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 166644754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).