N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

C52H49BN2 — CID 174135464

IUPACN,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESCN1c2ccccc2B2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc1c32
InChIInChI=1S/C52H49BN2/c1-50(2,3)36-26-30-40(31-27-36)55(41-32-28-37(29-33-41)51(4,5)6)42-34-44-49-48(35-42)54(7)47-25-17-16-24-46(47)53(49)45-23-15-14-22-43(45)52(44,38-18-10-8-11-19-38)39-20-12-9-13-21-39/h8-35H,1-7H3
InChIKeyZWOJVWXTGLPKCA-UHFFFAOYSA-N
MW712.79 g/mol
LogP11.05
Rot. Bonds5

About N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 174135464) has the molecular formula C52H49BN2 and a molecular weight of 712.79 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
PubChem CID174135464
Molecular FormulaC52H49BN2
Molecular Weight712.79 g/mol
Exact Mass712.40
IUPAC NameN,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESCN1c2ccccc2B2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc1c32
InChIInChI=1S/C52H49BN2/c1-50(2,3)36-26-30-40(31-27-36)55(41-32-28-37(29-33-41)51(4,5)6)42-34-44-49-48(35-42)54(7)47-25-17-16-24-46(47)53(49)45-23-15-14-22-43(45)52(44,38-18-10-8-11-19-38)39-20-12-9-13-21-39/h8-35H,1-7H3
InChIKeyZWOJVWXTGLPKCA-UHFFFAOYSA-N
XLogP11.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine with MolForge

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Related Compounds

5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-aza-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-5,17-diamine
CID 169076861
11-tert-butyl-8,14-dimethyl-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 162176185
8-(4-tert-butylphenyl)-N,N,14-triphenyl-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-nonaen-5-amine
CID 140927478
11,18-ditert-butyl-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-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-nonaen-5-amine
CID 171764582
18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-nonaen-5-amine
CID 171764771
N,N-bis(4-tert-butylphenyl)-7,7,27,27-tetramethyl-14,20-diaza-7-sila-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)-pentadecaen-17-amine
CID 167419272
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 177067003
8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-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-nonaen-5-amine
CID 146849423
14-(9,9-diphenylfluoren-2-yl)-11-methyl-N,N,8-triphenyl-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-nonaen-5-amine
CID 171764834
11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-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-nonaen-5-amine
CID 171764734
N,N-bis(4-tert-butylphenyl)-8,16-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaen-12-amine
CID 164770141
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-(4-fluorophenyl)fluoren-2-yl]-N,9-diphenylfluoren-2-amine
CID 177067286

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (CID 174135464) is N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is CN1c2ccccc2B2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc1c32.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The InChIKey is ZWOJVWXTGLPKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49BN2/c1-50(2,3)36-26-30-40(31-27-36)55(41-32-28-37(29-33-41)51(4,5)6)42-34-44-49-48(35-42)54(7)47-25-17-16-24-46(47)53(49)45-23-15-14-22-43(45)52(44,38-18-10-8-11-19-38)39-20-12-9-13-21-39/h8-35H,1-7H3.
What are the key properties of N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 712.79 g/mol, XLogP of 11.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 174135464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).