2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile

C58H38N4 — CID 146602091

IUPAC2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile
SMILESCC1(C)c2ccc3ccccc3c2-c2c1ccc1c2c2ccccc2n1-c1cc(C#N)c(-n2c3ccccc3c3c4c(ccc32)C(C)(C)c2ccc3ccccc3c2-4)cc1C#N
InChIInChI=1S/C58H38N4/c1-57(2)41-23-21-33-13-5-7-15-37(33)51(41)55-43(57)25-27-47-53(55)39-17-9-11-19-45(39)61(47)49-29-36(32-60)50(30-35(49)31-59)62-46-20-12-10-18-40(46)54-48(62)28-26-44-56(54)52-38-16-8-6-14-34(38)22-24-42(52)58(44,3)4/h5-30H,1-4H3
InChIKeyMJTTWJSJQLQVCS-UHFFFAOYSA-N
MW790.97 g/mol
LogP14.54
Rot. Bonds2

About 2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile

2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 146602091) has the molecular formula C58H38N4 and a molecular weight of 790.97 g/mol. Its IUPAC name is 2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile
PubChem CID146602091
Molecular FormulaC58H38N4
Molecular Weight790.97 g/mol
Exact Mass790.31
IUPAC Name2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile
SMILESCC1(C)c2ccc3ccccc3c2-c2c1ccc1c2c2ccccc2n1-c1cc(C#N)c(-n2c3ccccc3c3c4c(ccc32)C(C)(C)c2ccc3ccccc3c2-4)cc1C#N
InChIInChI=1S/C58H38N4/c1-57(2)41-23-21-33-13-5-7-15-37(33)51(41)55-43(57)25-27-47-53(55)39-17-9-11-19-45(39)61(47)49-29-36(32-60)50(30-35(49)31-59)62-46-20-12-10-18-40(46)54-48(62)28-26-44-56(54)52-38-16-8-6-14-34(38)22-24-42(52)58(44,3)4/h5-30H,1-4H3
InChIKeyMJTTWJSJQLQVCS-UHFFFAOYSA-N
XLogP14.54
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile with MolForge

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Related Compounds

2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-isocyanobenzonitrile
CID 153461957
5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462649
2-benzo[c]carbazol-7-yl-5-(2-carbazol-9-yl-11,11-dimethylindeno[1,2-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121328849
2,5-bis(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-isocyanobenzonitrile
CID 153462171
14,14-dimethyl-9-(1-phenylbenzimidazol-2-yl)-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 122464578
4-benzo[c]carbazol-7-yl-6-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 121329310
3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile
CID 146325220
2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)-1,3-benzothiazole
CID 122464529
3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
CID 138630426
2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328788
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(10-phenylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328701
5-benzo[c]carbazol-7-yl-2-[10-(9,9-dimethylfluoren-2-yl)benzo[c]carbazol-7-yl]-4-isocyanobenzonitrile
CID 153462509

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile (CID 146602091) is 2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile is CC1(C)c2ccc3ccccc3c2-c2c1ccc1c2c2ccccc2n1-c1cc(C#N)c(-n2c3ccccc3c3c4c(ccc32)C(C)(C)c2ccc3ccccc3c2-4)cc1C#N.
What is the InChIKey of 2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile?
The InChIKey is MJTTWJSJQLQVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4/c1-57(2)41-23-21-33-13-5-7-15-37(33)51(41)55-43(57)25-27-47-53(55)39-17-9-11-19-45(39)61(47)49-29-36(32-60)50(30-35(49)31-59)62-46-20-12-10-18-40(46)54-48(62)28-26-44-56(54)52-38-16-8-6-14-34(38)22-24-42(52)58(44,3)4/h5-30H,1-4H3.
What are the key properties of 2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile?
2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 790.97 g/mol, XLogP of 14.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 146602091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).