4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile

C66H35N5O2 — CID 146562135

IUPAC4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-c2ccc3oc4ccccc4c3c2)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2cc3c(cc2c2c4ccccc4ccc21)oc1ccccc13
InChIInChI=1S/C66H35N5O2/c67-36-50-64(71-56-31-29-38-15-1-2-16-40(38)63(56)49-35-61-48(34-57(49)71)46-22-8-14-28-59(46)73-61)51(37-68)66(70-54-25-11-5-19-43(54)44-20-6-12-26-55(44)70)62(39-30-32-60-47(33-39)45-21-7-13-27-58(45)72-60)65(50)69-52-23-9-3-17-41(52)42-18-4-10-24-53(42)69/h1-35H
InChIKeySOFRHNLDCCUWBO-UHFFFAOYSA-N
MW930.04 g/mol
LogP17.34
Rot. Bonds4

About 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile

4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile (PubChem CID 146562135) has the molecular formula C66H35N5O2 and a molecular weight of 930.04 g/mol. Its IUPAC name is 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile
PubChem CID146562135
Molecular FormulaC66H35N5O2
Molecular Weight930.04 g/mol
Exact Mass929.28
IUPAC Name4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-c2ccc3oc4ccccc4c3c2)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2cc3c(cc2c2c4ccccc4ccc21)oc1ccccc13
InChIInChI=1S/C66H35N5O2/c67-36-50-64(71-56-31-29-38-15-1-2-16-40(38)63(56)49-35-61-48(34-57(49)71)46-22-8-14-28-59(46)73-61)51(37-68)66(70-54-25-11-5-19-43(54)44-20-6-12-26-55(44)70)62(39-30-32-60-47(33-39)45-21-7-13-27-58(45)72-60)65(50)69-52-23-9-3-17-41(52)42-18-4-10-24-53(42)69/h1-35H
InChIKeySOFRHNLDCCUWBO-UHFFFAOYSA-N
XLogP17.34
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.04
LogP ≤ 517.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaen-14-yl)benzene-1,3-dicarbonitrile
CID 146562447
2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-2-yl)benzene-1,4-dicarbonitrile
CID 154989339
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137
2,6-bis(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121307193
2,5-di(carbazol-9-yl)-4,6-di(dibenzofuran-3-yl)benzene-1,3-dicarbonitrile
CID 164819680
2-benzo[c]carbazol-7-yl-5-([1]benzofuro[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328536
2-benzo[a]carbazol-11-yl-4-carbazol-9-yl-5-dibenzofuran-2-yl-6-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562431
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile
CID 146562148
2-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)-5-[10-(3-phenylphenyl)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile
CID 155450671
3,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(dibenzofuran-2-yl)benzonitrile
CID 139441514
5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile
CID 153461922
2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798

Frequently Asked Questions

What is the IUPAC name of 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile (CID 146562135) is 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-c2ccc3oc4ccccc4c3c2)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2cc3c(cc2c2c4ccccc4ccc21)oc1ccccc13.
What is the InChIKey of 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile?
The InChIKey is SOFRHNLDCCUWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H35N5O2/c67-36-50-64(71-56-31-29-38-15-1-2-16-40(38)63(56)49-35-61-48(34-57(49)71)46-22-8-14-28-59(46)73-61)51(37-68)66(70-54-25-11-5-19-43(54)44-20-6-12-26-55(44)70)62(39-30-32-60-47(33-39)45-21-7-13-27-58(45)72-60)65(50)69-52-23-9-3-17-41(52)42-18-4-10-24-53(42)69/h1-35H.
What are the key properties of 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile?
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile has a molecular weight of 930.04 g/mol, XLogP of 17.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146562135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).