6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile

C47H28N4S2 — CID 164711105

About 6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile

6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile (PubChem CID 164711105) has the molecular formula C47H28N4S2 and a molecular weight of 718.94 g/mol. Its IUPAC name is 6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile
• PubChem CID: 164711105
• Molecular Formula: C47H28N4S2
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.21
• IUPAC Name: 6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile
• SMILES: [2H]c1c(N(c2ccc(-c3nc4ccccc4s3)cc2)c2ccc(-c3nc4ccccc4s3)cc2)c([2H])c2c([2H])c([2H])c(-c3ccc4cc(C#N)ccc4c3)c([2H])c2c1[2H]
• InChI: InChI=1S/C47H28N4S2/c48-29-30-9-10-34-26-35(12-11-33(34)25-30)36-13-14-38-28-41(24-19-37(38)27-36)51(39-20-15-31(16-21-39)46-49-42-5-1-3-7-44(42)52-46)40-22-17-32(18-23-40)47-50-43-6-2-4-8-45(43)53-47/h1-28H/i13D,14D,19D,24D,27D,28D
• InChIKey: LRFDPNLDSFFEJU-WILCYIFHSA-N
• XLogP: 13.55
• TPSA: 52.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile?

The IUPAC name of 6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile (CID 164711105) is 6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile.

What is the SMILES notation for 6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile?

The canonical SMILES for 6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile is [2H]c1c(N(c2ccc(-c3nc4ccccc4s3)cc2)c2ccc(-c3nc4ccccc4s3)cc2)c([2H])c2c([2H])c([2H])c(-c3ccc4cc(C#N)ccc4c3)c([2H])c2c1[2H].

What is the InChIKey of 6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile?

The InChIKey is LRFDPNLDSFFEJU-WILCYIFHSA-N. The full InChI is InChI=1S/C47H28N4S2/c48-29-30-9-10-34-26-35(12-11-33(34)25-30)36-13-14-38-28-41(24-19-37(38)27-36)51(39-20-15-31(16-21-39)46-49-42-5-1-3-7-44(42)52-46)40-22-17-32(18-23-40)47-50-43-6-2-4-8-45(43)53-47/h1-28H/i13D,14D,19D,24D,27D,28D.

What are the key properties of 6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile?

6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile has a molecular weight of 718.94 g/mol, XLogP of 13.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 164711105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).