5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene

C40H31B — CID 174009886

IUPAC5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene
SMILESCc1ccc(-c2ccc3c(c2)CCc2cc(-c4ccccc4)cc4c2B3c2ccc(-c3ccc(C)cc3)cc2-4)cc1
InChIInChI=1S/C40H31B/c1-26-8-12-29(13-9-26)31-18-20-38-33(22-31)16-17-34-23-35(28-6-4-3-5-7-28)25-37-36-24-32(30-14-10-27(2)11-15-30)19-21-39(36)41(38)40(34)37/h3-15,18-25H,16-17H2,1-2H3
InChIKeyUGAZKKMTKQSDEC-UHFFFAOYSA-N
MW522.50 g/mol
LogP7.90
Rot. Bonds3

About 5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene

5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene (PubChem CID 174009886) has the molecular formula C40H31B and a molecular weight of 522.50 g/mol. Its IUPAC name is 5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene
PubChem CID174009886
Molecular FormulaC40H31B
Molecular Weight522.50 g/mol
Exact Mass522.25
IUPAC Name5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene
SMILESCc1ccc(-c2ccc3c(c2)CCc2cc(-c4ccccc4)cc4c2B3c2ccc(-c3ccc(C)cc3)cc2-4)cc1
InChIInChI=1S/C40H31B/c1-26-8-12-29(13-9-26)31-18-20-38-33(22-31)16-17-34-23-35(28-6-4-3-5-7-28)25-37-36-24-32(30-14-10-27(2)11-15-30)19-21-39(36)41(38)40(34)37/h3-15,18-25H,16-17H2,1-2H3
InChIKeyUGAZKKMTKQSDEC-UHFFFAOYSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene with MolForge

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Related Compounds

19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene
CID 170525807
9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene
CID 170525979
(37-methyl-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30,32,34(41),35(39),36-icosaen-19-yl)-triphenylsilane
CID 174153322
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
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
1-methyl-4-(4-methylphenyl)-2-phenylbenzene
CID 18683184
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11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-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 171445847
(3E)-5-phenyl-3-(6-phenyl-2,3-dihydroinden-1-ylidene)-1,2-dihydroindene
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1-methyl-3-[4-[3-(4-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylbenzene
CID 58892417
chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene
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Frequently Asked Questions

What is the IUPAC name of 5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene?
The IUPAC name of 5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene (CID 174009886) is 5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene.
What is the SMILES notation for 5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene?
The canonical SMILES for 5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene is Cc1ccc(-c2ccc3c(c2)CCc2cc(-c4ccccc4)cc4c2B3c2ccc(-c3ccc(C)cc3)cc2-4)cc1.
What is the InChIKey of 5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene?
The InChIKey is UGAZKKMTKQSDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31B/c1-26-8-12-29(13-9-26)31-18-20-38-33(22-31)16-17-34-23-35(28-6-4-3-5-7-28)25-37-36-24-32(30-14-10-27(2)11-15-30)19-21-39(36)41(38)40(34)37/h3-15,18-25H,16-17H2,1-2H3.
What are the key properties of 5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene?
5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene has a molecular weight of 522.50 g/mol, XLogP of 7.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene is sourced from PubChem (CID 174009886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).