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

C48H48BN — CID 174008311

IUPAC4,17-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
SMILESCC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3c(-c4ccccc4)ccc-2c31
InChIInChI=1S/C48H48BN/c1-46(2,3)33-21-26-42(39(28-33)32-18-14-11-15-19-32)50-43-27-22-35(48(7,8)9)30-41(43)49-40-29-34(47(4,5)6)20-23-37(40)38-25-24-36(45(50)44(38)49)31-16-12-10-13-17-31/h10-30H,1-9H3
InChIKeyXLLQJHUIKSQHMG-UHFFFAOYSA-N
MW649.73 g/mol
LogP11.19
Rot. Bonds3

About 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

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 (PubChem CID 174008311) has the molecular formula C48H48BN and a molecular weight of 649.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,17-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
PubChem CID174008311
Molecular FormulaC48H48BN
Molecular Weight649.73 g/mol
Exact Mass649.39
IUPAC Name4,17-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
SMILESCC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3c(-c4ccccc4)ccc-2c31
InChIInChI=1S/C48H48BN/c1-46(2,3)33-21-26-42(39(28-33)32-18-14-11-15-19-32)50-43-27-22-35(48(7,8)9)30-41(43)49-40-29-34(47(4,5)6)20-23-37(40)38-25-24-36(45(50)44(38)49)31-16-12-10-13-17-31/h10-30H,1-9H3
InChIKeyXLLQJHUIKSQHMG-UHFFFAOYSA-N
XLogP11.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.73
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-methyl-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 158668984
4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-yl)-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 171728483
4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-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 159089683
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
11-tert-butyl-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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 171444254
4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-11-methyl-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 158161108
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)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-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-nonaene
CID 171611419
4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18-[2-(3,5-difluorophenyl)propan-2-yl]-11-methyl-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 162507835
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-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 177078388
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3c(-c4ccccc4)ccc-2c31.
What is the InChIKey of 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?
The InChIKey is XLLQJHUIKSQHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48BN/c1-46(2,3)33-21-26-42(39(28-33)32-18-14-11-15-19-32)50-43-27-22-35(48(7,8)9)30-41(43)49-40-29-34(47(4,5)6)20-23-37(40)38-25-24-36(45(50)44(38)49)31-16-12-10-13-17-31/h10-30H,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 649.73 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174008311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).