11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene

C40H46BN3 — CID 158320517

IUPAC11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene
SMILESCCN1c2cc(C(C)(C)C)cc3c2B(c2cccc(C4(C)CCCCC4)c21)c1cccc2c1N3C(C)(C)N2c1ccccc1
InChIInChI=1S/C40H46BN3/c1-8-42-33-25-27(38(2,3)4)26-34-35(33)41(30-20-15-19-29(36(30)42)40(7)23-13-10-14-24-40)31-21-16-22-32-37(31)44(34)39(5,6)43(32)28-17-11-9-12-18-28/h9,11-12,15-22,25-26H,8,10,13-14,23-24H2,1-7H3
InChIKeyGOUDZCAXYXECHL-UHFFFAOYSA-N
MW579.64 g/mol
LogP8.53
Rot. Bonds3

About 11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene

11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene (PubChem CID 158320517) has the molecular formula C40H46BN3 and a molecular weight of 579.64 g/mol. Its IUPAC name is 11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene.

Molecular Properties

Compound Name11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene
PubChem CID158320517
Molecular FormulaC40H46BN3
Molecular Weight579.64 g/mol
Exact Mass579.38
IUPAC Name11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene
SMILESCCN1c2cc(C(C)(C)C)cc3c2B(c2cccc(C4(C)CCCCC4)c21)c1cccc2c1N3C(C)(C)N2c1ccccc1
InChIInChI=1S/C40H46BN3/c1-8-42-33-25-27(38(2,3)4)26-34-35(33)41(30-20-15-19-29(36(30)42)40(7)23-13-10-14-24-40)31-21-16-22-32-37(31)44(34)39(5,6)43(32)28-17-11-9-12-18-28/h9,11-12,15-22,25-26H,8,10,13-14,23-24H2,1-7H3
InChIKeyGOUDZCAXYXECHL-UHFFFAOYSA-N
XLogP8.53
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene with MolForge

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Related Compounds

16-tert-butyl-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,14,16,18(31),26,28,30(32)-nonaene
CID 166014198
11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene
CID 171418526
3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene
CID 162507672
26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene]
CID 171418512
24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344732
9,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-21-ethyl-23-(1-methylcyclohexyl)-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-18-amine
CID 174027866
24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166015192
24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 158605736
24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166013621
24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166013828
24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene
CID 166015076
11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine
CID 166014452

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene?
The IUPAC name of 11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene (CID 158320517) is 11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene.
What is the SMILES notation for 11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene?
The canonical SMILES for 11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene is CCN1c2cc(C(C)(C)C)cc3c2B(c2cccc(C4(C)CCCCC4)c21)c1cccc2c1N3C(C)(C)N2c1ccccc1.
What is the InChIKey of 11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene?
The InChIKey is GOUDZCAXYXECHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46BN3/c1-8-42-33-25-27(38(2,3)4)26-34-35(33)41(30-20-15-19-29(36(30)42)40(7)23-13-10-14-24-40)31-21-16-22-32-37(31)44(34)39(5,6)43(32)28-17-11-9-12-18-28/h9,11-12,15-22,25-26H,8,10,13-14,23-24H2,1-7H3.
What are the key properties of 11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene?
11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene has a molecular weight of 579.64 g/mol, XLogP of 8.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-8-ethyl-15,15-dimethyl-6-(1-methylcyclohexyl)-16-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene is sourced from PubChem (CID 158320517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).