7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile

C39H22N2O — CID 134267013

IUPAC7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile
SMILESN#Cc1ccc2c3ccc(-c4cc5ccccc5c5c4oc4cc6ccccc6cc45)cc3n(-c3ccccc3)c2c1
InChIInChI=1S/C39H22N2O/c40-23-24-14-16-31-32-17-15-28(21-36(32)41(35(31)18-24)29-11-2-1-3-12-29)33-20-27-10-6-7-13-30(27)38-34-19-25-8-4-5-9-26(25)22-37(34)42-39(33)38/h1-22H
InChIKeyMKYITGWFBSDNPK-UHFFFAOYSA-N
MW534.62 g/mol
LogP10.53
Rot. Bonds2

About 7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile

7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile (PubChem CID 134267013) has the molecular formula C39H22N2O and a molecular weight of 534.62 g/mol. Its IUPAC name is 7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile.

Molecular Properties

Compound Name7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile
PubChem CID134267013
Molecular FormulaC39H22N2O
Molecular Weight534.62 g/mol
Exact Mass534.17
IUPAC Name7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile
SMILESN#Cc1ccc2c3ccc(-c4cc5ccccc5c5c4oc4cc6ccccc6cc45)cc3n(-c3ccccc3)c2c1
InChIInChI=1S/C39H22N2O/c40-23-24-14-16-31-32-17-15-28(21-36(32)41(35(31)18-24)29-11-2-1-3-12-29)33-20-27-10-6-7-13-30(27)38-34-19-25-8-4-5-9-26(25)22-37(34)42-39(33)38/h1-22H
InChIKeyMKYITGWFBSDNPK-UHFFFAOYSA-N
XLogP10.53
TPSA41.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile with MolForge

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Related Compounds

6-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 118944275
6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile
CID 126551243
10-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 121325371
7-dibenzofuran-4-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 126580279
3-(carbazol-9-ylmethyl)-4-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)benzonitrile
CID 167415116
9-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazole-2-carbonitrile
CID 167403949
3-[3-[4-(7-dibenzofuran-4-yl-9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzonitrile
CID 129087220
6-(4-carbazol-9-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 126690271
7-dibenzofuran-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 126580289
6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile
CID 155369921
2-(4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 161127098
6-(4-benzo[c]acridin-5-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 134169171

Frequently Asked Questions

What is the IUPAC name of 7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile?
The IUPAC name of 7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile (CID 134267013) is 7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile.
What is the SMILES notation for 7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile?
The canonical SMILES for 7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile is N#Cc1ccc2c3ccc(-c4cc5ccccc5c5c4oc4cc6ccccc6cc45)cc3n(-c3ccccc3)c2c1.
What is the InChIKey of 7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile?
The InChIKey is MKYITGWFBSDNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2O/c40-23-24-14-16-31-32-17-15-28(21-36(32)41(35(31)18-24)29-11-2-1-3-12-29)33-20-27-10-6-7-13-30(27)38-34-19-25-8-4-5-9-26(25)22-37(34)42-39(33)38/h1-22H.
What are the key properties of 7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile?
7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile has a molecular weight of 534.62 g/mol, XLogP of 10.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)-9-phenylcarbazole-2-carbonitrile is sourced from PubChem (CID 134267013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).