N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine

C47H43BN2O — CID 166502066

IUPACN,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc1B3c1c-2oc2ccccc12
InChIInChI=1S/C47H43BN2O/c1-30-27-38-43-41(28-30)50(33-13-9-8-10-14-33)40-26-25-36(29-39(40)48(43)44-37-15-11-12-16-42(37)51-45(38)44)49(34-21-17-31(18-22-34)46(2,3)4)35-23-19-32(20-24-35)47(5,6)7/h8-29H,1-7H3
InChIKeyKSVASPISRCMLSG-UHFFFAOYSA-N
MW662.69 g/mol
LogP11.09
Rot. Bonds4

About N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine

N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine (PubChem CID 166502066) has the molecular formula C47H43BN2O and a molecular weight of 662.69 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine
PubChem CID166502066
Molecular FormulaC47H43BN2O
Molecular Weight662.69 g/mol
Exact Mass662.35
IUPAC NameN,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc1B3c1c-2oc2ccccc12
InChIInChI=1S/C47H43BN2O/c1-30-27-38-43-41(28-30)50(33-13-9-8-10-14-33)40-26-25-36(29-39(40)48(43)44-37-15-11-12-16-42(37)51-45(38)44)49(34-21-17-31(18-22-34)46(2,3)4)35-23-19-32(20-24-35)47(5,6)7/h8-29H,1-7H3
InChIKeyKSVASPISRCMLSG-UHFFFAOYSA-N
XLogP11.09
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine with MolForge

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Related Compounds

3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline
CID 166502027
4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene
CID 164708855
N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine
CID 153498609
N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine
CID 166563222
N-(4-tert-butylphenyl)-N-dibenzofuran-2-yl-8,14-diphenyl-11-trimethylsilyl-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 148606028
N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-11-amine
CID 167359705
11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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 174265509
N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine
CID 167394994
N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine
CID 174126558
4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(3-dibenzofuran-1-ylphenyl)-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 170723557
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-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-11-amine
CID 174290981
11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-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 176635332

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine (CID 166502066) is N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine is Cc1cc2c3c(c1)N(c1ccccc1)c1ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc1B3c1c-2oc2ccccc12.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine?
The InChIKey is KSVASPISRCMLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43BN2O/c1-30-27-38-43-41(28-30)50(33-13-9-8-10-14-33)40-26-25-36(29-39(40)48(43)44-37-15-11-12-16-42(37)51-45(38)44)49(34-21-17-31(18-22-34)46(2,3)4)35-23-19-32(20-24-35)47(5,6)7/h8-29H,1-7H3.
What are the key properties of N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine?
N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine has a molecular weight of 662.69 g/mol, XLogP of 11.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-11-methyl-8-phenyl-15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaen-4-amine is sourced from PubChem (CID 166502066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).