12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene

C67H48BN — CID 169288238

IUPAC12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene
SMILESCc1cc(C)c(B2c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3c2c(-c2ccccc2-c2ccccc2)c2ccc4ccc(-c5ccccc5-c5ccccc5)c5ccc3c2c45)c(C)c1
InChIInChI=1S/C67H48BN/c1-43-41-44(2)65(45(3)42-43)68-60-29-17-18-30-61(60)69(51-35-31-47(32-36-51)46-19-7-4-8-20-46)67-59-40-39-57-55(54-27-15-13-25-52(54)48-21-9-5-10-22-48)37-33-50-34-38-58(63(59)62(50)57)64(66(67)68)56-28-16-14-26-53(56)49-23-11-6-12-24-49/h4-42H,1-3H3
InChIKeyKYKPDWJIPPIRIA-UHFFFAOYSA-N
MW877.94 g/mol
LogP16.14
Rot. Bonds7

About 12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene

12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene (PubChem CID 169288238) has the molecular formula C67H48BN and a molecular weight of 877.94 g/mol. Its IUPAC name is 12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene
PubChem CID169288238
Molecular FormulaC67H48BN
Molecular Weight877.94 g/mol
Exact Mass877.39
IUPAC Name12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene
SMILESCc1cc(C)c(B2c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3c2c(-c2ccccc2-c2ccccc2)c2ccc4ccc(-c5ccccc5-c5ccccc5)c5ccc3c2c45)c(C)c1
InChIInChI=1S/C67H48BN/c1-43-41-44(2)65(45(3)42-43)68-60-29-17-18-30-61(60)69(51-35-31-47(32-36-51)46-19-7-4-8-20-46)67-59-40-39-57-55(54-27-15-13-25-52(54)48-21-9-5-10-22-48)37-33-50-34-38-58(63(59)62(50)57)64(66(67)68)56-28-16-14-26-53(56)49-23-11-6-12-24-49/h4-42H,1-3H3
InChIKeyKYKPDWJIPPIRIA-UHFFFAOYSA-N
XLogP16.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.94
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene
CID 169288371
12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene
CID 169288481
11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288212
3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene
CID 169288291
6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine
CID 155645461
10,25-bis(4-phenylphenyl)-8-(2,4,6-trimethylphenyl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene
CID 167352085
11-methyl-4,18-bis(2-phenylphenyl)-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-nonaene
CID 165152756
8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-5-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 177085335
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
11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 153497223
5,10-dinaphthalen-1-ylbenzo[b][1,4]benzazaborinine;10-(2,6-diphenylphenyl)-5-(4-naphthalen-2-ylphenyl)benzo[b][1,4]benzazaborinine;5-naphthalen-1-yl-10-naphthalen-2-ylbenzo[b][1,4]benzazaborinine
CID 158727367
6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
CID 169072803

Frequently Asked Questions

What is the IUPAC name of 12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene?
The IUPAC name of 12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene (CID 169288238) is 12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene.
What is the SMILES notation for 12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene?
The canonical SMILES for 12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene is Cc1cc(C)c(B2c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3c2c(-c2ccccc2-c2ccccc2)c2ccc4ccc(-c5ccccc5-c5ccccc5)c5ccc3c2c45)c(C)c1.
What is the InChIKey of 12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene?
The InChIKey is KYKPDWJIPPIRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H48BN/c1-43-41-44(2)65(45(3)42-43)68-60-29-17-18-30-61(60)69(51-35-31-47(32-36-51)46-19-7-4-8-20-46)67-59-40-39-57-55(54-27-15-13-25-52(54)48-21-9-5-10-22-48)37-33-50-34-38-58(63(59)62(50)57)64(66(67)68)56-28-16-14-26-53(56)49-23-11-6-12-24-49/h4-42H,1-3H3.
What are the key properties of 12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene?
12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene has a molecular weight of 877.94 g/mol, XLogP of 16.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene is sourced from PubChem (CID 169288238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).