4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile

C44H27N3O — CID 155299361

IUPAC4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile
SMILESCc1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2cc(C#N)ccc2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H27N3O/c1-27-18-20-38(47-37-16-8-4-12-31(37)43-40(47)22-23-42-44(43)32-13-5-9-17-41(32)48-42)33(24-27)34-25-28(26-45)19-21-39(34)46-35-14-6-2-10-29(35)30-11-3-7-15-36(30)46/h2-25H,1H3
InChIKeyZMZBYIGDMLDMJM-UHFFFAOYSA-N
MW613.72 g/mol
LogP11.63
Rot. Bonds3

About 4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile

4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile (PubChem CID 155299361) has the molecular formula C44H27N3O and a molecular weight of 613.72 g/mol. Its IUPAC name is 4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile.

Molecular Properties

Compound Name4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile
PubChem CID155299361
Molecular FormulaC44H27N3O
Molecular Weight613.72 g/mol
Exact Mass613.22
IUPAC Name4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile
SMILESCc1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2cc(C#N)ccc2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H27N3O/c1-27-18-20-38(47-37-16-8-4-12-31(37)43-40(47)22-23-42-44(43)32-13-5-9-17-41(32)48-42)33(24-27)34-25-28(26-45)19-21-39(34)46-35-14-6-2-10-29(35)30-11-3-7-15-36(30)46/h2-25H,1H3
InChIKeyZMZBYIGDMLDMJM-UHFFFAOYSA-N
XLogP11.63
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-cyanophenyl]-4-carbazol-9-ylbenzonitrile
CID 129300202
9-[4-methyl-2-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)phenyl]carbazole-3-carbonitrile
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9-[8-(9-oxa-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)dibenzoselenophen-2-yl]carbazole-3-carbonitrile
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4-([1]benzofuro[3,2-a]carbazol-12-yl)-3-dibenzofuran-2-ylbenzonitrile
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3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-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)benzonitrile
CID 155299689
4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-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]benzonitrile
CID 139553225
2,4,6-tris(9-oxa-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)benzene-1,3-dicarbonitrile
CID 167303715
4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile
CID 140793963
4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-methylphenyl]benzonitrile
CID 135128753
14-[2-(2-carbazol-9-yl-5-isocyanophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140794108
3-([1]benzofuro[2,3-b]carbazol-7-yl)-6-(2-carbazol-9-yl-5-cyanophenyl)benzene-1,2-dicarbonitrile
CID 129291008

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile?
The IUPAC name of 4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile (CID 155299361) is 4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile.
What is the SMILES notation for 4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile?
The canonical SMILES for 4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile is Cc1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2cc(C#N)ccc2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile?
The InChIKey is ZMZBYIGDMLDMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O/c1-27-18-20-38(47-37-16-8-4-12-31(37)43-40(47)22-23-42-44(43)32-13-5-9-17-41(32)48-42)33(24-27)34-25-28(26-45)19-21-39(34)46-35-14-6-2-10-29(35)30-11-3-7-15-36(30)46/h2-25H,1H3.
What are the key properties of 4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile?
4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile has a molecular weight of 613.72 g/mol, XLogP of 11.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-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]benzonitrile is sourced from PubChem (CID 155299361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).