3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile

C65H40N6 — CID 146325220

IUPAC3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1c(C#N)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C65H40N6/c1-65(2)49-27-11-3-25-45(49)59-50(65)35-36-58-60(59)46-26-10-18-34-57(46)71(58)62-48(38-67)47(37-66)61(68-51-28-12-4-19-39(51)40-20-5-13-29-52(40)68)63(69-53-30-14-6-21-41(53)42-22-7-15-31-54(42)69)64(62)70-55-32-16-8-23-43(55)44-24-9-17-33-56(44)70/h3-36H,1-2H3
InChIKeyHPQBISBZOQGXTE-UHFFFAOYSA-N
MW905.08 g/mol
LogP16.12
Rot. Bonds4

About 3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile

3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile (PubChem CID 146325220) has the molecular formula C65H40N6 and a molecular weight of 905.08 g/mol. Its IUPAC name is 3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile
PubChem CID146325220
Molecular FormulaC65H40N6
Molecular Weight905.08 g/mol
Exact Mass904.33
IUPAC Name3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1c(C#N)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C65H40N6/c1-65(2)49-27-11-3-25-45(49)59-50(65)35-36-58-60(59)46-26-10-18-34-57(46)71(58)62-48(38-67)47(37-66)61(68-51-28-12-4-19-39(51)40-20-5-13-29-52(40)68)63(69-53-30-14-6-21-41(53)42-22-7-15-31-54(42)69)64(62)70-55-32-16-8-23-43(55)44-24-9-17-33-56(44)70/h3-36H,1-2H3
InChIKeyHPQBISBZOQGXTE-UHFFFAOYSA-N
XLogP16.12
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.08
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile
CID 146562081
14,14-dimethyl-9-(10-tetraphenylen-2-ylanthracen-9-yl)-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 138553431
14,14-dimethyl-9-pyrimidin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118502300
3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile
CID 156680284
2,3-bis(7,7-dimethylindeno[1,2-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166572299
3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 163528682
2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 146602091
2-carbazol-9-yl-3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-3-yl)benzonitrile
CID 126577673
3-carbazol-9-yl-2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)benzonitrile
CID 126582543
2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-isocyanobenzonitrile
CID 153461957
9-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]carbazole
CID 89002353
4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 146325148

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile (CID 146325220) is 3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile is CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1c(C#N)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile?
The InChIKey is HPQBISBZOQGXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N6/c1-65(2)49-27-11-3-25-45(49)59-50(65)35-36-58-60(59)46-26-10-18-34-57(46)71(58)62-48(38-67)47(37-66)61(68-51-28-12-4-19-39(51)40-20-5-13-29-52(40)68)63(69-53-30-14-6-21-41(53)42-22-7-15-31-54(42)69)64(62)70-55-32-16-8-23-43(55)44-24-9-17-33-56(44)70/h3-36H,1-2H3.
What are the key properties of 3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile?
3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile has a molecular weight of 905.08 g/mol, XLogP of 16.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 146325220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).