2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile

C63H36N6O — CID 146325275

IUPAC2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
SMILESCc1ccc2c(c1)c1c3oc4ccccc4c3ccc1n2-c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C63H36N6O/c1-37-30-32-55-46(34-37)58-56(33-31-45-44-22-8-15-29-57(44)70-63(45)58)69(55)62-60(67-51-25-11-4-18-40(51)41-19-5-12-26-52(41)67)47(35-64)59(66-49-23-9-2-16-38(49)39-17-3-10-24-50(39)66)48(36-65)61(62)68-53-27-13-6-20-42(53)43-21-7-14-28-54(43)68/h2-34H,1H3
InChIKeyUCRFRJDQRHEAPC-UHFFFAOYSA-N
MW893.02 g/mol
LogP16.03
Rot. Bonds4

About 2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile

2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile (PubChem CID 146325275) has the molecular formula C63H36N6O and a molecular weight of 893.02 g/mol. Its IUPAC name is 2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
PubChem CID146325275
Molecular FormulaC63H36N6O
Molecular Weight893.02 g/mol
Exact Mass892.30
IUPAC Name2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
SMILESCc1ccc2c(c1)c1c3oc4ccccc4c3ccc1n2-c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C63H36N6O/c1-37-30-32-55-46(34-37)58-56(33-31-45-44-22-8-15-29-57(44)70-63(45)58)69(55)62-60(67-51-25-11-4-18-40(51)41-19-5-12-26-52(41)67)47(35-64)59(66-49-23-9-2-16-38(49)39-17-3-10-24-50(39)66)48(36-65)61(62)68-53-27-13-6-20-42(53)43-21-7-14-28-54(43)68/h2-34H,1H3
InChIKeyUCRFRJDQRHEAPC-UHFFFAOYSA-N
XLogP16.03
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.02
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile
CID 170001456
2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 156680198
2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798
2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile
CID 170001407
CID 174169927
CID 174169927
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137
3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680049
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaen-14-yl)benzene-1,3-dicarbonitrile
CID 146562447
4-([1]benzofuro[3,2-c]carbazol-5-yl)-6-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121307317
5-[2,3,5,6-tetra(carbazol-9-yl)-4-(3-methylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 165061618
3,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(dibenzofuran-2-yl)benzonitrile
CID 139441514
5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile
CID 168824359

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile (CID 146325275) is 2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile is Cc1ccc2c(c1)c1c3oc4ccccc4c3ccc1n2-c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile?
The InChIKey is UCRFRJDQRHEAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36N6O/c1-37-30-32-55-46(34-37)58-56(33-31-45-44-22-8-15-29-57(44)70-63(45)58)69(55)62-60(67-51-25-11-4-18-40(51)41-19-5-12-26-52(41)67)47(35-64)59(66-49-23-9-2-16-38(49)39-17-3-10-24-50(39)66)48(36-65)61(62)68-53-27-13-6-20-42(53)43-21-7-14-28-54(43)68/h2-34H,1H3.
What are the key properties of 2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile?
2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile has a molecular weight of 893.02 g/mol, XLogP of 16.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146325275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).