3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile

C54H40BN3 — CID 171739773

IUPAC3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile
SMILESCc1cccc(C)c1-c1ccc2c(c1)c1cc(-c3c(C)cccc3C)cc3c1n2B1c2ccccc2N(c2ccccc2)c2cc(-c4cccc(C#N)c4)c(C)c-3c21
InChIInChI=1S/C54H40BN3/c1-32-14-11-15-33(2)50(32)39-24-25-47-43(27-39)44-28-40(51-34(3)16-12-17-35(51)4)29-45-52-36(5)42(38-19-13-18-37(26-38)31-56)30-49-53(52)55(58(47)54(44)45)46-22-9-10-23-48(46)57(49)41-20-7-6-8-21-41/h6-30H,1-5H3
InChIKeyOWGWQGGATDSGRM-UHFFFAOYSA-N
MW741.75 g/mol
LogP12.63
Rot. Bonds4

About 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile

3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile (PubChem CID 171739773) has the molecular formula C54H40BN3 and a molecular weight of 741.75 g/mol. Its IUPAC name is 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile.

Molecular Properties

Compound Name3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile
PubChem CID171739773
Molecular FormulaC54H40BN3
Molecular Weight741.75 g/mol
Exact Mass741.33
IUPAC Name3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile
SMILESCc1cccc(C)c1-c1ccc2c(c1)c1cc(-c3c(C)cccc3C)cc3c1n2B1c2ccccc2N(c2ccccc2)c2cc(-c4cccc(C#N)c4)c(C)c-3c21
InChIInChI=1S/C54H40BN3/c1-32-14-11-15-33(2)50(32)39-24-25-47-43(27-39)44-28-40(51-34(3)16-12-17-35(51)4)29-45-52-36(5)42(38-19-13-18-37(26-38)31-56)30-49-53(52)55(58(47)54(44)45)46-22-9-10-23-48(46)57(49)41-20-7-6-8-21-41/h6-30H,1-5H3
InChIKeyOWGWQGGATDSGRM-UHFFFAOYSA-N
XLogP12.63
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.75
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile with MolForge

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Related Compounds

3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile
CID 171739847
3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile
CID 171739828
3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile
CID 171739804
19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene
CID 171739809
3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile
CID 166084530
6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene
CID 177088942
20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene
CID 174138721
6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene
CID 166084628
14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene
CID 171749712
16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 171739774
3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]carbazol-9-yl]phenyl]benzonitrile
CID 155763332
5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene
CID 171761311

Frequently Asked Questions

What is the IUPAC name of 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile?
The IUPAC name of 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile (CID 171739773) is 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile.
What is the SMILES notation for 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile?
The canonical SMILES for 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile is Cc1cccc(C)c1-c1ccc2c(c1)c1cc(-c3c(C)cccc3C)cc3c1n2B1c2ccccc2N(c2ccccc2)c2cc(-c4cccc(C#N)c4)c(C)c-3c21.
What is the InChIKey of 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile?
The InChIKey is OWGWQGGATDSGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40BN3/c1-32-14-11-15-33(2)50(32)39-24-25-47-43(27-39)44-28-40(51-34(3)16-12-17-35(51)4)29-45-52-36(5)42(38-19-13-18-37(26-38)31-56)30-49-53(52)55(58(47)54(44)45)46-22-9-10-23-48(46)57(49)41-20-7-6-8-21-41/h6-30H,1-5H3.
What are the key properties of 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile?
3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile has a molecular weight of 741.75 g/mol, XLogP of 12.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile is sourced from PubChem (CID 171739773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).