2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile

C64H37N5O — CID 146562147

IUPAC2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-n2c3cc4ccccc4cc3c3cc4ccccc4cc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2ccc3oc4c(c3c2)CCC=C4)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C64H37N5O/c65-36-51-62(69-57-34-40-17-3-1-15-38(40)31-48(57)49-32-39-16-2-4-18-41(39)35-58(49)69)52(37-66)64(68-55-26-12-7-21-45(55)46-22-8-13-27-56(46)68)61(42-29-30-60-50(33-42)47-23-9-14-28-59(47)70-60)63(51)67-53-24-10-5-19-43(53)44-20-6-11-25-54(44)67/h1-8,10-22,24-35H,9,23H2
InChIKeyTYBWMGUBONVWSE-UHFFFAOYSA-N
MW892.03 g/mol
LogP16.40
Rot. Bonds4

About 2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile

2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 146562147) has the molecular formula C64H37N5O and a molecular weight of 892.03 g/mol. Its IUPAC name is 2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile
PubChem CID146562147
Molecular FormulaC64H37N5O
Molecular Weight892.03 g/mol
Exact Mass891.30
IUPAC Name2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-n2c3cc4ccccc4cc3c3cc4ccccc4cc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2ccc3oc4c(c3c2)CCC=C4)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C64H37N5O/c65-36-51-62(69-57-34-40-17-3-1-15-38(40)31-48(57)49-32-39-16-2-4-18-41(39)35-58(49)69)52(37-66)64(68-55-26-12-7-21-45(55)46-22-8-13-27-56(46)68)61(42-29-30-60-50(33-42)47-23-9-14-28-59(47)70-60)63(51)67-53-24-10-5-19-43(53)44-20-6-11-25-54(44)67/h1-8,10-22,24-35H,9,23H2
InChIKeyTYBWMGUBONVWSE-UHFFFAOYSA-N
XLogP16.40
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.03
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-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-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
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137
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
2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-2-yl)benzene-1,4-dicarbonitrile
CID 154989339
2,5-diphenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-[3-(9-phenyl-5,6-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 163897898
5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 146562394
4,6-di(carbazol-9-yl)-5-(4-methylphenyl)-2-(23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,9,14,16(24),17,19,21-decaen-12-yl)benzene-1,3-dicarbonitrile
CID 146562018
2,5-di(carbazol-9-yl)-4,6-di(dibenzofuran-3-yl)benzene-1,3-dicarbonitrile
CID 164819680
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
4-carbazol-9-yl-6-(3,4-dihydrocarbazol-9-yl)-5-(4-methylphenyl)-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaen-12-yl)benzene-1,3-dicarbonitrile
CID 146562032
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile
CID 146562148

Frequently Asked Questions

What is the IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile (CID 146562147) is 2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-n2c3cc4ccccc4cc3c3cc4ccccc4cc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2ccc3oc4c(c3c2)CCC=C4)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile?
The InChIKey is TYBWMGUBONVWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H37N5O/c65-36-51-62(69-57-34-40-17-3-1-15-38(40)31-48(57)49-32-39-16-2-4-18-41(39)35-58(49)69)52(37-66)64(68-55-26-12-7-21-45(55)46-22-8-13-27-56(46)68)61(42-29-30-60-50(33-42)47-23-9-14-28-59(47)70-60)63(51)67-53-24-10-5-19-43(53)44-20-6-11-25-54(44)67/h1-8,10-22,24-35H,9,23H2.
What are the key properties of 2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile?
2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 892.03 g/mol, XLogP of 16.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146562147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).