15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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

C42H36BN3 — CID 176590015

IUPAC15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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
SMILESCc1cc(C)c(-c2ccc3c(c2)c2ccnc4c2n3B2c3ccccc3N(c3ccccc3)c3ccc(C(C)(C)C)c-4c32)c(C)c1
InChIInChI=1S/C42H36BN3/c1-25-22-26(2)37(27(3)23-25)28-16-18-34-31(24-28)30-20-21-44-40-38-32(42(4,5)6)17-19-36-39(38)43(46(34)41(30)40)33-14-10-11-15-35(33)45(36)29-12-8-7-9-13-29/h7-24H,1-6H3
InChIKeyQODPLHKDPCECNW-UHFFFAOYSA-N
MW593.58 g/mol
LogP9.50
Rot. Bonds2

About 15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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

15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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 (PubChem CID 176590015) has the molecular formula C42H36BN3 and a molecular weight of 593.58 g/mol. Its IUPAC name is 15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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.

Molecular Properties

Compound Name15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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
PubChem CID176590015
Molecular FormulaC42H36BN3
Molecular Weight593.58 g/mol
Exact Mass593.30
IUPAC Name15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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
SMILESCc1cc(C)c(-c2ccc3c(c2)c2ccnc4c2n3B2c3ccccc3N(c3ccccc3)c3ccc(C(C)(C)C)c-4c32)c(C)c1
InChIInChI=1S/C42H36BN3/c1-25-22-26(2)37(27(3)23-25)28-16-18-34-31(24-28)30-20-21-44-40-38-32(42(4,5)6)17-19-36-39(38)43(46(34)41(30)40)33-14-10-11-15-35(33)45(36)29-12-8-7-9-13-29/h7-24H,1-6H3
InChIKeyQODPLHKDPCECNW-UHFFFAOYSA-N
XLogP9.50
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
15-tert-butyl-2,12,19-triaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3,5,7,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 176590005
6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene
CID 176590011
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
22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene
CID 168775773
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
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
4-carbazol-9-yl-8,14-diphenyl-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 166005853
CID 177078018
CID 177078018
8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 166005835
8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 156752060
8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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-nonaene
CID 166005750

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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?
The IUPAC name of 15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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 176590015) is 15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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.
What is the SMILES notation for 15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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?
The canonical SMILES for 15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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 is Cc1cc(C)c(-c2ccc3c(c2)c2ccnc4c2n3B2c3ccccc3N(c3ccccc3)c3ccc(C(C)(C)C)c-4c32)c(C)c1.
What is the InChIKey of 15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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?
The InChIKey is QODPLHKDPCECNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36BN3/c1-25-22-26(2)37(27(3)23-25)28-16-18-34-31(24-28)30-20-21-44-40-38-32(42(4,5)6)17-19-36-39(38)43(46(34)41(30)40)33-14-10-11-15-35(33)45(36)29-12-8-7-9-13-29/h7-24H,1-6H3.
What are the key properties of 15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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?
15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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 has a molecular weight of 593.58 g/mol, XLogP of 9.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-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 is sourced from PubChem (CID 176590015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).