9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile

C45H30N4O2 — CID 139565923

IUPAC9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile
SMILESN#CC1=CC2C3=C(CCC=C3)N(C3C(c4ccc5oc6c(c5c4)C=CC4c5cc(-c7ccccc7C#N)ccc5OC64)=CC=CC3C#N)C2C=C1
InChIInChI=1S/C45H30N4O2/c46-23-26-12-17-40-36(20-26)33-9-3-4-11-39(33)49(40)43-30(25-48)7-5-10-32(43)28-14-19-42-38(22-28)35-16-15-34-37-21-27(31-8-2-1-6-29(31)24-47)13-18-41(37)50-44(34)45(35)51-42/h1-3,5-10,12-22,30,34,36,40,43-44H,4,11H2
InChIKeyITDOAHRBUDRNOC-UHFFFAOYSA-N
MW658.76 g/mol
LogP9.60
Rot. Bonds3

About 9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile

9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile (PubChem CID 139565923) has the molecular formula C45H30N4O2 and a molecular weight of 658.76 g/mol. Its IUPAC name is 9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile
PubChem CID139565923
Molecular FormulaC45H30N4O2
Molecular Weight658.76 g/mol
Exact Mass658.24
IUPAC Name9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile
SMILESN#CC1=CC2C3=C(CCC=C3)N(C3C(c4ccc5oc6c(c5c4)C=CC4c5cc(-c7ccccc7C#N)ccc5OC64)=CC=CC3C#N)C2C=C1
InChIInChI=1S/C45H30N4O2/c46-23-26-12-17-40-36(20-26)33-9-3-4-11-39(33)49(40)43-30(25-48)7-5-10-32(43)28-14-19-42-38(22-28)35-16-15-34-37-21-27(31-8-2-1-6-29(31)24-47)13-18-41(37)50-44(34)45(35)51-42/h1-3,5-10,12-22,30,34,36,40,43-44H,4,11H2
InChIKeyITDOAHRBUDRNOC-UHFFFAOYSA-N
XLogP9.60
TPSA96.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile with MolForge

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Related Compounds

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3-(4a,9b-dihydrodibenzofuran-4-yl)-9-[6-(3-dibenzofuran-4-ylcarbazol-9-yl)-8,9-dihydrodibenzofuran-2-yl]carbazole
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2-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
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2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile
CID 139565786
azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
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2-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzofuran-2-yl]benzonitrile
CID 122552677
9-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
CID 163833771
9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile
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3-[3-cyano-5-(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]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile
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CID 118860890

Frequently Asked Questions

What is the IUPAC name of 9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile?
The IUPAC name of 9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile (CID 139565923) is 9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile?
The canonical SMILES for 9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile is N#CC1=CC2C3=C(CCC=C3)N(C3C(c4ccc5oc6c(c5c4)C=CC4c5cc(-c7ccccc7C#N)ccc5OC64)=CC=CC3C#N)C2C=C1.
What is the InChIKey of 9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile?
The InChIKey is ITDOAHRBUDRNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4O2/c46-23-26-12-17-40-36(20-26)33-9-3-4-11-39(33)49(40)43-30(25-48)7-5-10-32(43)28-14-19-42-38(22-28)35-16-15-34-37-21-27(31-8-2-1-6-29(31)24-47)13-18-41(37)50-44(34)45(35)51-42/h1-3,5-10,12-22,30,34,36,40,43-44H,4,11H2.
What are the key properties of 9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile?
9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile has a molecular weight of 658.76 g/mol, XLogP of 9.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-cyano-2-[16-(2-cyanophenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),5,7,11,14(19),15,17-octaen-7-yl]cyclohexa-2,4-dien-1-yl]-4a,7,8,9a-tetrahydrocarbazole-3-carbonitrile is sourced from PubChem (CID 139565923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).