4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile

C38H19BN4 — CID 165098027

IUPAC4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)ccc1-c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C38H19BN4/c1-41-31-18-22(21-40)16-17-24(31)23-19-34-36-35(20-23)43-33-15-5-3-9-26(33)28-11-7-13-30(38(28)43)39(36)29-12-6-10-27-25-8-2-4-14-32(25)42(34)37(27)29/h2-20H
InChIKeyOUYXPXCFCZUSGC-UHFFFAOYSA-N
MW542.41 g/mol
LogP7.11
Rot. Bonds1

About 4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile

4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile (PubChem CID 165098027) has the molecular formula C38H19BN4 and a molecular weight of 542.41 g/mol. Its IUPAC name is 4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile.

Molecular Properties

Compound Name4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile
PubChem CID165098027
Molecular FormulaC38H19BN4
Molecular Weight542.41 g/mol
Exact Mass542.17
IUPAC Name4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)ccc1-c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C38H19BN4/c1-41-31-18-22(21-40)16-17-24(31)23-19-34-36-35(20-23)43-33-15-5-3-9-26(33)28-11-7-13-30(38(28)43)39(36)29-12-6-10-27-25-8-2-4-14-32(25)42(34)37(27)29/h2-20H
InChIKeyOUYXPXCFCZUSGC-UHFFFAOYSA-N
XLogP7.11
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.41
LogP ≤ 57.11
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 4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile with MolForge

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Related Compounds

3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile
CID 165068165
24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 165043889
13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14(31),15,17(32),18,20,22,25(30),26,28-pentadecaene-28-carbonitrile
CID 177271807
28-carbazol-9-yl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44,46,48,50,52,54(56)-heptacosaene
CID 172522305
4-(26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaen-16-yl)benzonitrile
CID 165052779
21,21-dimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene-17-carbonitrile
CID 159053377
9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336695
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile
CID 140903301
9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604030
16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 165068248

Frequently Asked Questions

What is the IUPAC name of 4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile?
The IUPAC name of 4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile (CID 165098027) is 4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile.
What is the SMILES notation for 4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile?
The canonical SMILES for 4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)ccc1-c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cccc3c4ccccc4n-2c13.
What is the InChIKey of 4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile?
The InChIKey is OUYXPXCFCZUSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19BN4/c1-41-31-18-22(21-40)16-17-24(31)23-19-34-36-35(20-23)43-33-15-5-3-9-26(33)28-11-7-13-30(38(28)43)39(36)29-12-6-10-27-25-8-2-4-14-32(25)42(34)37(27)29/h2-20H.
What are the key properties of 4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile?
4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile has a molecular weight of 542.41 g/mol, XLogP of 7.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)-3-isocyanobenzonitrile is sourced from PubChem (CID 165098027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).