13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C50H42BN — CID 174008607

IUPAC13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESCC1c2ccccc2-c2ccccc2CC1c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccccc1B3c1ccccc1-2
InChIInChI=1S/C50H42BN/c1-32-37-19-10-11-21-39(37)38-20-9-8-18-34(38)28-41(32)35-29-43-40-22-12-13-23-44(40)51-45-24-14-15-25-47(45)52(48(30-35)49(43)51)46-27-26-36(50(2,3)4)31-42(46)33-16-6-5-7-17-33/h5-27,29-32,41H,28H2,1-4H3
InChIKeyFVLOLLUZFDNEDY-UHFFFAOYSA-N
MW667.71 g/mol
LogP11.04
Rot. Bonds3

About 13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 174008607) has the molecular formula C50H42BN and a molecular weight of 667.71 g/mol. Its IUPAC name is 13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID174008607
Molecular FormulaC50H42BN
Molecular Weight667.71 g/mol
Exact Mass667.34
IUPAC Name13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESCC1c2ccccc2-c2ccccc2CC1c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccccc1B3c1ccccc1-2
InChIInChI=1S/C50H42BN/c1-32-37-19-10-11-21-39(37)38-20-9-8-18-34(38)28-41(32)35-29-43-40-22-12-13-23-44(40)51-45-24-14-15-25-47(45)52(48(30-35)49(43)51)46-27-26-36(50(2,3)4)31-42(46)33-16-6-5-7-17-33/h5-27,29-32,41H,28H2,1-4H3
InChIKeyFVLOLLUZFDNEDY-UHFFFAOYSA-N
XLogP11.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.71
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene with MolForge

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Related Compounds

4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(2-phenylphenyl)-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 167359720
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-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(20),16,18-nonaene
CID 169042828
11-tert-butyl-8,14-bis(2,6-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-nonaene
CID 158286502
5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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 176635638
4,17-ditert-butyl-13-(4-tert-butyl-2-phenylphenyl)-11-phenyl-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 174008311
18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174008206
5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
CID 167393994
13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine
CID 174008651
4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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 171444258
17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 174008147
4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-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 163797081
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

Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 174008607) is 13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is CC1c2ccccc2-c2ccccc2CC1c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccccc1B3c1ccccc1-2.
What is the InChIKey of 13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is FVLOLLUZFDNEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42BN/c1-32-37-19-10-11-21-39(37)38-20-9-8-18-34(38)28-41(32)35-29-43-40-22-12-13-23-44(40)51-45-24-14-15-25-47(45)52(48(30-35)49(43)51)46-27-26-36(50(2,3)4)31-42(46)33-16-6-5-7-17-33/h5-27,29-32,41H,28H2,1-4H3.
What are the key properties of 13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 667.71 g/mol, XLogP of 11.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 174008607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).