3-(4-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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

C50H29N5 — CID 129300160

IUPAC3-(4-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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
SMILESN#Cc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1C#N
InChIInChI=1S/C50H29N5/c51-30-33-24-27-45(48(40(33)31-52)32-22-25-35(26-23-32)53-41-18-8-4-14-36(41)37-15-5-9-19-42(37)53)55-44-21-11-7-17-39(44)50-47(55)29-28-46-49(50)38-16-6-10-20-43(38)54(46)34-12-2-1-3-13-34/h1-29H
InChIKeyUROHPJSHQPGXIH-UHFFFAOYSA-N
MW699.82 g/mol
LogP12.39
Rot. Bonds4

About 3-(4-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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 129300160) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 3-(4-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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 CID129300160
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name3-(4-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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
SMILESN#Cc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1C#N
InChIInChI=1S/C50H29N5/c51-30-33-24-27-45(48(40(33)31-52)32-22-25-35(26-23-32)53-41-18-8-4-14-36(41)37-15-5-9-19-42(37)53)55-44-21-11-7-17-39(44)50-47(55)29-28-46-49(50)38-16-6-10-20-43(38)54(46)34-12-2-1-3-13-34/h1-29H
InChIKeyUROHPJSHQPGXIH-UHFFFAOYSA-N
XLogP12.39
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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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Frequently Asked Questions

What is the IUPAC name of 3-(4-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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 129300160) is 3-(4-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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 N#Cc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1C#N.
What is the InChIKey of 3-(4-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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 UROHPJSHQPGXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c51-30-33-24-27-45(48(40(33)31-52)32-22-25-35(26-23-32)53-41-18-8-4-14-36(41)37-15-5-9-19-42(37)53)55-44-21-11-7-17-39(44)50-47(55)29-28-46-49(50)38-16-6-10-20-43(38)54(46)34-12-2-1-3-13-34/h1-29H.
What are the key properties of 3-(4-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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 699.82 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbazol-9-ylphenyl)-4-(14-phenyl-9,14-diazapentacyclo[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 129300160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).