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

C39H38BN — CID 174008395

IUPAC10-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
SMILESCC(C)c1ccccc1N1c2cc(-c3ccccc3)cc3c2B(c2cccc(C(C)C)c21)c1c-3cccc1C(C)C
InChIInChI=1S/C39H38BN/c1-24(2)29-16-10-11-21-35(29)41-36-23-28(27-14-8-7-9-15-27)22-33-32-19-12-17-30(25(3)4)37(32)40(38(33)36)34-20-13-18-31(26(5)6)39(34)41/h7-26H,1-6H3
InChIKeySLTSPMRVHNGDOS-UHFFFAOYSA-N
MW531.55 g/mol
LogP9.00
Rot. Bonds5

About 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

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 (PubChem CID 174008395) has the molecular formula C39H38BN and a molecular weight of 531.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID174008395
Molecular FormulaC39H38BN
Molecular Weight531.55 g/mol
Exact Mass531.31
IUPAC Name10-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
SMILESCC(C)c1ccccc1N1c2cc(-c3ccccc3)cc3c2B(c2cccc(C(C)C)c21)c1c-3cccc1C(C)C
InChIInChI=1S/C39H38BN/c1-24(2)29-16-10-11-21-35(29)41-36-23-28(27-14-8-7-9-15-27)22-33-32-19-12-17-30(25(3)4)37(32)40(38(33)36)34-20-13-18-31(26(5)6)39(34)41/h7-26H,1-6H3
InChIKeySLTSPMRVHNGDOS-UHFFFAOYSA-N
XLogP9.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
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
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
9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
CID 166568299
2,6-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
CID 164813911
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccccc1N1c2cc(-c3ccccc3)cc3c2B(c2cccc(C(C)C)c21)c1c-3cccc1C(C)C.
What is the InChIKey of 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?
The InChIKey is SLTSPMRVHNGDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38BN/c1-24(2)29-16-10-11-21-35(29)41-36-23-28(27-14-8-7-9-15-27)22-33-32-19-12-17-30(25(3)4)37(32)40(38(33)36)34-20-13-18-31(26(5)6)39(34)41/h7-26H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 531.55 g/mol, XLogP of 9.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174008395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).