14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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

C48H41BN2 — CID 167399508

IUPAC14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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
SMILESCC(C)(c1ccccc1)c1ccccc1N1c2cccc3c2B(c2ccccc2N3c2ccccc2)c2cccc(C(C)(C)c3ccccc3)c21
InChIInChI=1S/C48H41BN2/c1-47(2,34-20-8-5-9-21-34)37-26-14-16-30-41(37)51-44-33-19-32-43-45(44)49(39-28-15-17-31-42(39)50(43)36-24-12-7-13-25-36)40-29-18-27-38(46(40)51)48(3,4)35-22-10-6-11-23-35/h5-33H,1-4H3
InChIKeyQFDRDUCAUZSVOU-UHFFFAOYSA-N
MW656.68 g/mol
LogP10.42
Rot. Bonds6

About 14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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

14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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 (PubChem CID 167399508) has the molecular formula C48H41BN2 and a molecular weight of 656.68 g/mol. Its IUPAC name is 14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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.

Molecular Properties

Compound Name14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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
PubChem CID167399508
Molecular FormulaC48H41BN2
Molecular Weight656.68 g/mol
Exact Mass656.34
IUPAC Name14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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
SMILESCC(C)(c1ccccc1)c1ccccc1N1c2cccc3c2B(c2ccccc2N3c2ccccc2)c2cccc(C(C)(C)c3ccccc3)c21
InChIInChI=1S/C48H41BN2/c1-47(2,34-20-8-5-9-21-34)37-26-14-16-30-41(37)51-44-33-19-32-43-45(44)49(39-28-15-17-31-42(39)50(43)36-24-12-7-13-25-36)40-29-18-27-38(46(40)51)48(3,4)35-22-10-6-11-23-35/h5-33H,1-4H3
InChIKeyQFDRDUCAUZSVOU-UHFFFAOYSA-N
XLogP10.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.68
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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 with MolForge

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Related Compounds

8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 167399552
8,14-diphenyl-5,12-bis(2-phenylpropan-2-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 167399270
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
14,40-diphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21,23,25,28,30,32,35,37,39(47),41,43,45-henicosaene
CID 166007012
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959
13,32-diphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene
CID 169298438
4-tert-butyl-16-[1-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-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-nonaen-5-yl]-1-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-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-nonaen-6-yl]ethyl]-8,14-bis(4-tert-butylphenyl)-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 164840819
7,27-bis(4-tert-butylphenyl)-4,10-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaene
CID 169068772
trimethyl-[4-(14-phenyl-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-nonaen-8-yl)phenyl]silane
CID 163412714
18,22-bis(4-methylphenyl)-12,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 142466941

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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?
The IUPAC name of 14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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 167399508) is 14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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.
What is the SMILES notation for 14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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?
The canonical SMILES for 14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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 is CC(C)(c1ccccc1)c1ccccc1N1c2cccc3c2B(c2ccccc2N3c2ccccc2)c2cccc(C(C)(C)c3ccccc3)c21.
What is the InChIKey of 14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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?
The InChIKey is QFDRDUCAUZSVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41BN2/c1-47(2,34-20-8-5-9-21-34)37-26-14-16-30-41(37)51-44-33-19-32-43-45(44)49(39-28-15-17-31-42(39)50(43)36-24-12-7-13-25-36)40-29-18-27-38(46(40)51)48(3,4)35-22-10-6-11-23-35/h5-33H,1-4H3.
What are the key properties of 14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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?
14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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 has a molecular weight of 656.68 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)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 is sourced from PubChem (CID 167399508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).