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

C61H37N5O — CID 146562018

IUPAC4,6-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
SMILESCc1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccc5c(c4c4c6oc7ccccc7c6ccc43)C=CCC5)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C61H37N5O/c1-36-26-28-38(29-27-36)55-59(64-48-21-9-4-16-40(48)41-17-5-10-22-49(41)64)46(34-62)58(47(35-63)60(55)65-50-23-11-6-18-42(50)43-19-7-12-24-51(43)65)66-52-32-30-37-14-2-3-15-39(37)56(52)57-53(66)33-31-45-44-20-8-13-25-54(44)67-61(45)57/h3-13,15-33H,2,14H2,1H3
InChIKeyPODRBLYOOGFISB-UHFFFAOYSA-N
MW856.00 g/mol
LogP15.56
Rot. Bonds4

About 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

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 (PubChem CID 146562018) has the molecular formula C61H37N5O and a molecular weight of 856.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6-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
PubChem CID146562018
Molecular FormulaC61H37N5O
Molecular Weight856.00 g/mol
Exact Mass855.30
IUPAC Name4,6-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
SMILESCc1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccc5c(c4c4c6oc7ccccc7c6ccc43)C=CCC5)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C61H37N5O/c1-36-26-28-38(29-27-36)55-59(64-48-21-9-4-16-40(48)41-17-5-10-22-49(41)64)46(34-62)58(47(35-63)60(55)65-50-23-11-6-18-42(50)43-19-7-12-24-51(43)65)66-52-32-30-37-14-2-3-15-39(37)56(52)57-53(66)33-31-45-44-20-8-13-25-54(44)67-61(45)57/h3-13,15-33H,2,14H2,1H3
InChIKeyPODRBLYOOGFISB-UHFFFAOYSA-N
XLogP15.56
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.00
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile
CID 170001407
2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 146325275
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137
2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798
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
3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile
CID 170001456
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
CID 174169927
CID 174169927
3,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(dibenzofuran-2-yl)benzonitrile
CID 139441514
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
2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 156680198
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccc5c(c4c4c6oc7ccccc7c6ccc43)C=CCC5)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is PODRBLYOOGFISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5O/c1-36-26-28-38(29-27-36)55-59(64-48-21-9-4-16-40(48)41-17-5-10-22-49(41)64)46(34-62)58(47(35-63)60(55)65-50-23-11-6-18-42(50)43-19-7-12-24-51(43)65)66-52-32-30-37-14-2-3-15-39(37)56(52)57-53(66)33-31-45-44-20-8-13-25-54(44)67-61(45)57/h3-13,15-33H,2,14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 856.00 g/mol, XLogP of 15.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146562018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).