2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile

C44H24N4O — CID 129300130

IUPAC2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(C#N)c1-c1cccc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H24N4O/c45-25-28-20-21-38(48-37-18-7-3-14-32(37)43-39(48)22-23-41-44(43)33-15-4-8-19-40(33)49-41)34(26-46)42(28)27-10-9-11-29(24-27)47-35-16-5-1-12-30(35)31-13-2-6-17-36(31)47/h1-24H
InChIKeyLCDHFGDFBFLUEC-UHFFFAOYSA-N
MW624.70 g/mol
LogP11.19
Rot. Bonds3

About 2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile

2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile (PubChem CID 129300130) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile
PubChem CID129300130
Molecular FormulaC44H24N4O
Molecular Weight624.70 g/mol
Exact Mass624.20
IUPAC Name2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(C#N)c1-c1cccc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H24N4O/c45-25-28-20-21-38(48-37-18-7-3-14-32(37)43-39(48)22-23-41-44(43)33-15-4-8-19-40(33)49-41)34(26-46)42(28)27-10-9-11-29(24-27)47-35-16-5-1-12-30(35)31-13-2-6-17-36(31)47/h1-24H
InChIKeyLCDHFGDFBFLUEC-UHFFFAOYSA-N
XLogP11.19
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile (CID 129300130) is 2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile is N#Cc1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(C#N)c1-c1cccc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile?
The InChIKey is LCDHFGDFBFLUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O/c45-25-28-20-21-38(48-37-18-7-3-14-32(37)43-39(48)22-23-41-44(43)33-15-4-8-19-40(33)49-41)34(26-46)42(28)27-10-9-11-29(24-27)47-35-16-5-1-12-30(35)31-13-2-6-17-36(31)47/h1-24H.
What are the key properties of 2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile?
2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile has a molecular weight of 624.70 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbazol-9-ylphenyl)-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)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 129300130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).