3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile

C76H65N3S2 — CID 146631086

IUPAC3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile
SMILESCC(C)c1ccc(-c2c(-c3cccc4c3sc3ccccc34)c(-n3c4ccc(C(C)C)cc4c4cc(C(C)C)ccc43)c(C#N)c(-n3c4ccc(C(C)C)cc4c4cc(C(C)C)ccc43)c2-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C76H65N3S2/c1-42(2)47-25-27-48(28-26-47)70-71(57-21-15-19-55-53-17-11-13-23-68(53)80-75(55)57)73(78-64-33-29-49(43(3)4)37-59(64)60-38-50(44(5)6)30-34-65(60)78)63(41-77)74(72(70)58-22-16-20-56-54-18-12-14-24-69(54)81-76(56)58)79-66-35-31-51(45(7)8)39-61(66)62-40-52(46(9)10)32-36-67(62)79/h11-40,42-46H,1-10H3
InChIKeyKICOGBQMQSPJCP-UHFFFAOYSA-N
MW1084.51 g/mol
LogP23.11
Rot. Bonds10

About 3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile

3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile (PubChem CID 146631086) has the molecular formula C76H65N3S2 and a molecular weight of 1084.51 g/mol. Its IUPAC name is 3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile.

Molecular Properties

Compound Name3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile
PubChem CID146631086
Molecular FormulaC76H65N3S2
Molecular Weight1084.51 g/mol
Exact Mass1083.46
IUPAC Name3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile
SMILESCC(C)c1ccc(-c2c(-c3cccc4c3sc3ccccc34)c(-n3c4ccc(C(C)C)cc4c4cc(C(C)C)ccc43)c(C#N)c(-n3c4ccc(C(C)C)cc4c4cc(C(C)C)ccc43)c2-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C76H65N3S2/c1-42(2)47-25-27-48(28-26-47)70-71(57-21-15-19-55-53-17-11-13-23-68(53)80-75(55)57)73(78-64-33-29-49(43(3)4)37-59(64)60-38-50(44(5)6)30-34-65(60)78)63(41-77)74(72(70)58-22-16-20-56-54-18-12-14-24-69(54)81-76(56)58)79-66-35-31-51(45(7)8)39-61(66)62-40-52(46(9)10)32-36-67(62)79/h11-40,42-46H,1-10H3
InChIKeyKICOGBQMQSPJCP-UHFFFAOYSA-N
XLogP23.11
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.51
LogP ≤ 523.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354874
2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166567207
2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567186
6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile
CID 175635240
2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile
CID 146343068
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 167165464
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
2,3,5-tri(carbazol-9-yl)-6-[2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166567200
3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
CID 172519441
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 167209021
2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 146342976

Frequently Asked Questions

What is the IUPAC name of 3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile?
The IUPAC name of 3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile (CID 146631086) is 3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile.
What is the SMILES notation for 3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile?
The canonical SMILES for 3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile is CC(C)c1ccc(-c2c(-c3cccc4c3sc3ccccc34)c(-n3c4ccc(C(C)C)cc4c4cc(C(C)C)ccc43)c(C#N)c(-n3c4ccc(C(C)C)cc4c4cc(C(C)C)ccc43)c2-c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile?
The InChIKey is KICOGBQMQSPJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H65N3S2/c1-42(2)47-25-27-48(28-26-47)70-71(57-21-15-19-55-53-17-11-13-23-68(53)80-75(55)57)73(78-64-33-29-49(43(3)4)37-59(64)60-38-50(44(5)6)30-34-65(60)78)63(41-77)74(72(70)58-22-16-20-56-54-18-12-14-24-69(54)81-76(56)58)79-66-35-31-51(45(7)8)39-61(66)62-40-52(46(9)10)32-36-67(62)79/h11-40,42-46H,1-10H3.
What are the key properties of 3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile?
3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile has a molecular weight of 1084.51 g/mol, XLogP of 23.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile is sourced from PubChem (CID 146631086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).