4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile

C53H31N5S2 — CID 171736392

About 4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile

4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile (PubChem CID 171736392) has the molecular formula C53H31N5S2 and a molecular weight of 802.00 g/mol. Its IUPAC name is 4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile
• PubChem CID: 171736392
• Molecular Formula: C53H31N5S2
• Molecular Weight: 802.00 g/mol
• Exact Mass: 801.20
• IUPAC Name: 4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(-c3nc4ccccc4s3)cc2)c2ccc3c(ccc4cc(N(c5ccc(C#N)cc5)c5ccc6sc7ccccc7c6c5)ccc43)c2)cc1
• InChI: InChI=1S/C53H31N5S2/c1-55-38-16-22-41(23-17-38)57(40-20-14-35(15-21-40)53-56-49-7-3-5-9-52(49)60-53)42-24-27-45-36(30-42)12-13-37-31-43(25-28-46(37)45)58(39-18-10-34(33-54)11-19-39)44-26-29-51-48(32-44)47-6-2-4-8-50(47)59-51/h2-32H
• InChIKey: ITMAKMYYCXEJNX-UHFFFAOYSA-N
• XLogP: 16.00
• TPSA: 47.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.00
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile?

The IUPAC name of 4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile (CID 171736392) is 4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile.

What is the SMILES notation for 4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile?

The canonical SMILES for 4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(-c3nc4ccccc4s3)cc2)c2ccc3c(ccc4cc(N(c5ccc(C#N)cc5)c5ccc6sc7ccccc7c6c5)ccc43)c2)cc1.

What is the InChIKey of 4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile?

The InChIKey is ITMAKMYYCXEJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5S2/c1-55-38-16-22-41(23-17-38)57(40-20-14-35(15-21-40)53-56-49-7-3-5-9-52(49)60-53)42-24-27-45-36(30-42)12-13-37-31-43(25-28-46(37)45)58(39-18-10-34(33-54)11-19-39)44-26-29-51-48(32-44)47-6-2-4-8-50(47)59-51/h2-32H.

What are the key properties of 4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile?

4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile has a molecular weight of 802.00 g/mol, XLogP of 16.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile is sourced from PubChem (CID 171736392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).