2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile

C44H35N3O — CID 155299658

IUPAC2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile
SMILESN#Cc1cc(C2=CCC(n3c4c(c5ccc6c7c(oc6c53)CCC=C7)C=CCCC4)C=C2)ccc1N1c2ccccc2C2C=CC=CC21
InChIInChI=1S/C44H35N3O/c45-27-30-26-29(20-25-38(30)47-40-15-7-4-11-32(40)33-12-5-8-16-41(33)47)28-18-21-31(22-19-28)46-39-14-3-1-2-10-34(39)36-23-24-37-35-13-6-9-17-42(35)48-44(37)43(36)46/h2,4-8,10-13,15-16,18-21,23-26,31-32,40H,1,3,9,14,17,22H2
InChIKeyIGAJYLAMBDKXFG-UHFFFAOYSA-N
MW621.78 g/mol
LogP10.88
Rot. Bonds3

About 2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile

2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile (PubChem CID 155299658) has the molecular formula C44H35N3O and a molecular weight of 621.78 g/mol. Its IUPAC name is 2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile.

Molecular Properties

Compound Name2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile
PubChem CID155299658
Molecular FormulaC44H35N3O
Molecular Weight621.78 g/mol
Exact Mass621.28
IUPAC Name2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile
SMILESN#Cc1cc(C2=CCC(n3c4c(c5ccc6c7c(oc6c53)CCC=C7)C=CCCC4)C=C2)ccc1N1c2ccccc2C2C=CC=CC21
InChIInChI=1S/C44H35N3O/c45-27-30-26-29(20-25-38(30)47-40-15-7-4-11-32(40)33-12-5-8-16-41(33)47)28-18-21-31(22-19-28)46-39-14-3-1-2-10-34(39)36-23-24-37-35-13-6-9-17-42(35)48-44(37)43(36)46/h2,4-8,10-13,15-16,18-21,23-26,31-32,40H,1,3,9,14,17,22H2
InChIKeyIGAJYLAMBDKXFG-UHFFFAOYSA-N
XLogP10.88
TPSA45.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile?
The IUPAC name of 2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile (CID 155299658) is 2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile.
What is the SMILES notation for 2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile?
The canonical SMILES for 2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile is N#Cc1cc(C2=CCC(n3c4c(c5ccc6c7c(oc6c53)CCC=C7)C=CCCC4)C=C2)ccc1N1c2ccccc2C2C=CC=CC21.
What is the InChIKey of 2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile?
The InChIKey is IGAJYLAMBDKXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N3O/c45-27-30-26-29(20-25-38(30)47-40-15-7-4-11-32(40)33-12-5-8-16-41(33)47)28-18-21-31(22-19-28)46-39-14-3-1-2-10-34(39)36-23-24-37-35-13-6-9-17-42(35)48-44(37)43(36)46/h2,4-8,10-13,15-16,18-21,23-26,31-32,40H,1,3,9,14,17,22H2.
What are the key properties of 2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile?
2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile has a molecular weight of 621.78 g/mol, XLogP of 10.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile is sourced from PubChem (CID 155299658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).