4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile

C126H69N15S3 — CID 163547619

About 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile

4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 163547619) has the molecular formula C126H69N15S3 and a molecular weight of 1889.24 g/mol. Its IUPAC name is 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
• PubChem CID: 163547619
• Molecular Formula: C126H69N15S3
• Molecular Weight: 1889.24 g/mol
• Exact Mass: 1887.50
• IUPAC Name: 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13.[C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2c3sc4ccccc4c3ccc21.[C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2cc3sc4ccccc4c3cc21
• InChI: InChI=1S/3C42H23N5S/c1-44-33-24-28(40-32(25-43)39(26-12-4-2-5-13-26)45-42(46-40)27-14-6-3-7-15-27)20-22-35(33)47-34-18-10-8-17-31(34)38-36(47)23-21-30-29-16-9-11-19-37(29)48-41(30)38;1-44-34-22-28(41-33(25-43)40(26-12-4-2-5-13-26)45-42(46-41)27-14-6-3-7-15-27)20-21-36(34)47-35-18-10-8-16-29(35)31-24-39-32(23-37(31)47)30-17-9-11-19-38(30)48-39;1-44-32-24-28(41-31(25-43)40(26-12-4-2-5-13-26)45-42(46-41)27-14-6-3-7-15-27)20-21-34(32)47-33-18-10-8-16-29(33)38-35(47)22-23-37-39(38)30-17-9-11-19-36(30)48-37/h3*2-24H
• InChIKey: FGKFJRNPWGLFCO-UHFFFAOYSA-N
• XLogP: 34.10
• TPSA: 176.58 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1889.24
LogP ≤ 5	34.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile?

The IUPAC name of 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile (CID 163547619) is 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile?

The canonical SMILES for 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile is [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13.[C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2c3sc4ccccc4c3ccc21.[C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2cc3sc4ccccc4c3cc21.

What is the InChIKey of 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile?

The InChIKey is FGKFJRNPWGLFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C42H23N5S/c1-44-33-24-28(40-32(25-43)39(26-12-4-2-5-13-26)45-42(46-40)27-14-6-3-7-15-27)20-22-35(33)47-34-18-10-8-17-31(34)38-36(47)23-21-30-29-16-9-11-19-37(29)48-41(30)38;1-44-34-22-28(41-33(25-43)40(26-12-4-2-5-13-26)45-42(46-41)27-14-6-3-7-15-27)20-21-36(34)47-35-18-10-8-16-29(35)31-24-39-32(23-37(31)47)30-17-9-11-19-38(30)48-39;1-44-32-24-28(41-31(25-43)40(26-12-4-2-5-13-26)45-42(46-41)27-14-6-3-7-15-27)20-21-34(32)47-33-18-10-8-16-29(33)38-35(47)22-23-37-39(38)30-17-9-11-19-36(30)48-37/h3*2-24H.

What are the key properties of 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile?

4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 1889.24 g/mol, XLogP of 34.10, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163547619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).