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

C58H38N4 — CID 153462171

IUPAC2,5-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
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccc3ccccc3c2-4)c(C#N)cc1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccc2ccccc2c1-3
InChIInChI=1S/C58H38N4/c1-57(2)44-24-22-33-14-6-8-16-36(33)55(44)42-27-40-38-18-10-12-20-49(38)61(52(40)29-46(42)57)51-31-48(60-5)54(26-35(51)32-59)62-50-21-13-11-19-39(50)41-28-43-47(30-53(41)62)58(3,4)45-25-23-34-15-7-9-17-37(34)56(43)45/h6-31H,1-4H3
InChIKeyKTERTXNYMUWKLW-UHFFFAOYSA-N
MW790.97 g/mol
LogP15.22
Rot. Bonds2

About 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

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 (PubChem CID 153462171) has the molecular formula C58H38N4 and a molecular weight of 790.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID153462171
Molecular FormulaC58H38N4
Molecular Weight790.97 g/mol
Exact Mass790.31
IUPAC Name2,5-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
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccc3ccccc3c2-4)c(C#N)cc1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccc2ccccc2c1-3
InChIInChI=1S/C58H38N4/c1-57(2)44-24-22-33-14-6-8-16-36(33)55(44)42-27-40-38-18-10-12-20-49(38)61(52(40)29-46(42)57)51-31-48(60-5)54(26-35(51)32-59)62-50-21-13-11-19-39(50)41-28-43-47(30-53(41)62)58(3,4)45-25-23-34-15-7-9-17-37(34)56(43)45/h6-31H,1-4H3
InChIKeyKTERTXNYMUWKLW-UHFFFAOYSA-N
XLogP15.22
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-carbazol-9-yl-5-(15,15-dimethyl-19-phenyl-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-11-yl)-4-isocyanobenzonitrile
CID 153461865
5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462427
5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462649
2-carbazol-9-yl-5-(19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)-4-isocyanobenzonitrile
CID 153462626
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
2,5-bis(23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaen-23-yl)-4-isocyanobenzonitrile
CID 153462054
2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
5-benzo[c]carbazol-7-yl-2-[10-(9,9-dimethylfluoren-2-yl)benzo[c]carbazol-7-yl]-4-isocyanobenzonitrile
CID 153462509
2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462041
4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile
CID 153462231
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
4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[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-22-yl)benzonitrile
CID 153462138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccc3ccccc3c2-4)c(C#N)cc1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccc2ccccc2c1-3.
What is the InChIKey of 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?
The InChIKey is KTERTXNYMUWKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4/c1-57(2)44-24-22-33-14-6-8-16-36(33)55(44)42-27-40-38-18-10-12-20-49(38)61(52(40)29-46(42)57)51-31-48(60-5)54(26-35(51)32-59)62-50-21-13-11-19-39(50)41-28-43-47(30-53(41)62)58(3,4)45-25-23-34-15-7-9-17-37(34)56(43)45/h6-31H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 790.97 g/mol, XLogP of 15.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153462171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).