2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile

C52H31BN4 — CID 170670139

IUPAC2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile
SMILES[C-]#[N+]c1cc(-c2ccccc2)cc(C#N)c1-c1cc2c3c(c1)N(c1ccccc1)c1cc4ccccc4cc1B3c1cc3ccccc3cc1N2c1ccccc1
InChIInChI=1S/C52H31BN4/c1-55-46-28-39(34-15-5-2-6-16-34)25-41(33-54)51(46)40-31-49-52-50(32-40)57(43-23-9-4-10-24-43)48-30-38-20-14-12-18-36(38)27-45(48)53(52)44-26-35-17-11-13-19-37(35)29-47(44)56(49)42-21-7-3-8-22-42/h2-32H
InChIKeyUYYQBKYKKQUIRO-UHFFFAOYSA-N
MW722.66 g/mol
LogP11.83
Rot. Bonds4

About 2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile

2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile (PubChem CID 170670139) has the molecular formula C52H31BN4 and a molecular weight of 722.66 g/mol. Its IUPAC name is 2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile.

Molecular Properties

Compound Name2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile
PubChem CID170670139
Molecular FormulaC52H31BN4
Molecular Weight722.66 g/mol
Exact Mass722.26
IUPAC Name2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile
SMILES[C-]#[N+]c1cc(-c2ccccc2)cc(C#N)c1-c1cc2c3c(c1)N(c1ccccc1)c1cc4ccccc4cc1B3c1cc3ccccc3cc1N2c1ccccc1
InChIInChI=1S/C52H31BN4/c1-55-46-28-39(34-15-5-2-6-16-34)25-41(33-54)51(46)40-31-49-52-50(32-40)57(43-23-9-4-10-24-43)48-30-38-20-14-12-18-36(38)27-45(48)53(52)44-26-35-17-11-13-19-37(35)29-47(44)56(49)42-21-7-3-8-22-42/h2-32H
InChIKeyUYYQBKYKKQUIRO-UHFFFAOYSA-N
XLogP11.83
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.66
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile with MolForge

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Related Compounds

2-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-3-isocyanobenzonitrile
CID 164971850
5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile
CID 174168679
19-anthracen-2-yl-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
CID 170670400
15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169073200
12,18-bis(4-phenylphenyl)-15-pyrimidin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169072479
12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169073093
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
CID 123677086
12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169072745
3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile
CID 170679865
3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile
CID 170670238
5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile
CID 170669862
19-naphthalen-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170669868

Frequently Asked Questions

What is the IUPAC name of 2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile?
The IUPAC name of 2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile (CID 170670139) is 2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile.
What is the SMILES notation for 2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile?
The canonical SMILES for 2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile is [C-]#[N+]c1cc(-c2ccccc2)cc(C#N)c1-c1cc2c3c(c1)N(c1ccccc1)c1cc4ccccc4cc1B3c1cc3ccccc3cc1N2c1ccccc1.
What is the InChIKey of 2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile?
The InChIKey is UYYQBKYKKQUIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31BN4/c1-55-46-28-39(34-15-5-2-6-16-34)25-41(33-54)51(46)40-31-49-52-50(32-40)57(43-23-9-4-10-24-43)48-30-38-20-14-12-18-36(38)27-45(48)53(52)44-26-35-17-11-13-19-37(35)29-47(44)56(49)42-21-7-3-8-22-42/h2-32H.
What are the key properties of 2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile?
2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile has a molecular weight of 722.66 g/mol, XLogP of 11.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)-3-isocyano-5-phenylbenzonitrile is sourced from PubChem (CID 170670139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).