2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile

C72H46N4S2 — CID 164819858

About 2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile

2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile (PubChem CID 164819858) has the molecular formula C72H46N4S2 and a molecular weight of 1031.32 g/mol. Its IUPAC name is 2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile.

Molecular Properties

• Compound Name: 2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile
• PubChem CID: 164819858
• Molecular Formula: C72H46N4S2
• Molecular Weight: 1031.32 g/mol
• Exact Mass: 1030.32
• IUPAC Name: 2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2cccc(-c3ccccc3)c2)c(C#N)c(-n2c3cc(C)c(C)cc3c3ccc4c5ccccc5sc4c32)c(-c2cccc(-c3ccccc3)c2)c1-n1c2cc(C)c(C)cc2c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C72H46N4S2/c1-41-34-57-53-30-32-55-51-26-12-14-28-62(51)77-71(55)68(53)75(60(57)36-43(41)3)67-59(40-73)64(49-24-16-22-47(38-49)45-18-8-6-9-19-45)66(74-5)70(65(67)50-25-17-23-48(39-50)46-20-10-7-11-21-46)76-61-37-44(4)42(2)35-58(61)54-31-33-56-52-27-13-15-29-63(52)78-72(56)69(54)76/h6-39H,1-4H3
• InChIKey: VWFFJAWZEGRYGR-UHFFFAOYSA-N
• XLogP: 20.94
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.32
LogP ≤ 5	20.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile?

The IUPAC name of 2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile (CID 164819858) is 2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile.

What is the SMILES notation for 2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile?

The canonical SMILES for 2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile is [C-]#[N+]c1c(-c2cccc(-c3ccccc3)c2)c(C#N)c(-n2c3cc(C)c(C)cc3c3ccc4c5ccccc5sc4c32)c(-c2cccc(-c3ccccc3)c2)c1-n1c2cc(C)c(C)cc2c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile?

The InChIKey is VWFFJAWZEGRYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N4S2/c1-41-34-57-53-30-32-55-51-26-12-14-28-62(51)77-71(55)68(53)75(60(57)36-43(41)3)67-59(40-73)64(49-24-16-22-47(38-49)45-18-8-6-9-19-45)66(74-5)70(65(67)50-25-17-23-48(39-50)46-20-10-7-11-21-46)76-61-37-44(4)42(2)35-58(61)54-31-33-56-52-27-13-15-29-63(52)78-72(56)69(54)76/h6-39H,1-4H3.

What are the key properties of 2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile?

2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile has a molecular weight of 1031.32 g/mol, XLogP of 20.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile is sourced from PubChem (CID 164819858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).