10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C42H36BN — CID 174007900

IUPAC10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESCC(C)c1ccccc1N1c2cc(-c3cccc(-c4ccccc4)c3)cc3c2B(c2ccccc2-3)c2cccc(C(C)C)c21
InChIInChI=1S/C42H36BN/c1-27(2)33-18-9-11-23-39(33)44-40-26-32(31-17-12-16-30(24-31)29-14-6-5-7-15-29)25-36-35-19-8-10-21-37(35)43(41(36)40)38-22-13-20-34(28(3)4)42(38)44/h5-28H,1-4H3
InChIKeyBNNHMWHCWZWLCZ-UHFFFAOYSA-N
MW565.57 g/mol
LogP9.55
Rot. Bonds5

About 10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 174007900) has the molecular formula C42H36BN and a molecular weight of 565.57 g/mol. Its IUPAC name is 10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
PubChem CID174007900
Molecular FormulaC42H36BN
Molecular Weight565.57 g/mol
Exact Mass565.29
IUPAC Name10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESCC(C)c1ccccc1N1c2cc(-c3cccc(-c4ccccc4)c3)cc3c2B(c2ccccc2-3)c2cccc(C(C)C)c21
InChIInChI=1S/C42H36BN/c1-27(2)33-18-9-11-23-39(33)44-40-26-32(31-17-12-16-30(24-31)29-14-6-5-7-15-29)25-36-35-19-8-10-21-37(35)43(41(36)40)38-22-13-20-34(28(3)4)42(38)44/h5-28H,1-4H3
InChIKeyBNNHMWHCWZWLCZ-UHFFFAOYSA-N
XLogP9.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.57
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

10-phenyl-3,15-di(propan-2-yl)-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008395
10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 174008636
6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-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 167381468
5,8,13,21-tetraphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene
CID 165377694
16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 174008444
8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-diphenyl-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 171611307
8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-diphenyl-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 171611469
8,14-diphenyl-11-(3-phenylphenyl)-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-nonaene
CID 123824531
17-phenyl-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 123566571
15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 174008633
8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377740
5,16-diphenyl-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene
CID 169068720

Frequently Asked Questions

What is the IUPAC name of 10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 174007900) is 10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is CC(C)c1ccccc1N1c2cc(-c3cccc(-c4ccccc4)c3)cc3c2B(c2ccccc2-3)c2cccc(C(C)C)c21.
What is the InChIKey of 10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is BNNHMWHCWZWLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36BN/c1-27(2)33-18-9-11-23-39(33)44-40-26-32(31-17-12-16-30(24-31)29-14-6-5-7-15-29)25-36-35-19-8-10-21-37(35)43(41(36)40)38-22-13-20-34(28(3)4)42(38)44/h5-28H,1-4H3.
What are the key properties of 10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 565.57 g/mol, XLogP of 9.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 174007900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).