3,8,11-trimethyl-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

C47H44BN3 — CID 166014916

IUPAC3,8,11-trimethyl-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
SMILESCc1cccc(N(c2cccc(C)c2)c2cc3c4c(c2)N2c5c(cc(C)cc5C5(C)CCCCC25C)B4c2ccccc2N3c2ccccc2)c1
InChIInChI=1S/C47H44BN3/c1-31-15-13-19-35(25-31)49(36-20-14-16-32(2)26-36)37-29-42-44-43(30-37)51-45-38(46(4)23-11-12-24-47(46,51)5)27-33(3)28-40(45)48(44)39-21-9-10-22-41(39)50(42)34-17-7-6-8-18-34/h6-10,13-22,25-30H,11-12,23-24H2,1-5H3
InChIKeyXKVWMZSEBJVTQZ-UHFFFAOYSA-N
MW661.70 g/mol
LogP10.44
Rot. Bonds4

About 3,8,11-trimethyl-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

3,8,11-trimethyl-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 (PubChem CID 166014916) has the molecular formula C47H44BN3 and a molecular weight of 661.70 g/mol. Its IUPAC name is 3,8,11-trimethyl-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.

Molecular Properties

Compound Name3,8,11-trimethyl-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
PubChem CID166014916
Molecular FormulaC47H44BN3
Molecular Weight661.70 g/mol
Exact Mass661.36
IUPAC Name3,8,11-trimethyl-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
SMILESCc1cccc(N(c2cccc(C)c2)c2cc3c4c(c2)N2c5c(cc(C)cc5C5(C)CCCCC25C)B4c2ccccc2N3c2ccccc2)c1
InChIInChI=1S/C47H44BN3/c1-31-15-13-19-35(25-31)49(36-20-14-16-32(2)26-36)37-29-42-44-43(30-37)51-45-38(46(4)23-11-12-24-47(46,51)5)27-33(3)28-40(45)48(44)39-21-9-10-22-41(39)50(42)34-17-7-6-8-18-34/h6-10,13-22,25-30H,11-12,23-24H2,1-5H3
InChIKeyXKVWMZSEBJVTQZ-UHFFFAOYSA-N
XLogP10.44
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.70
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,8,11-trimethyl-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 with MolForge

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Related Compounds

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
18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-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(20),16,18,22(26),23-nonaen-24-amine
CID 166014322
20,25,28-trimethyl-N,N-bis(3-methylphenyl)-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),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine
CID 166014088
3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-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 174062550
N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-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(20),16,18,22(26),23-nonaen-18-amine
CID 167344712
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
4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
CID 166014677
3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-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(20),16,18,22(26),23-nonaen-24-amine
CID 166014965
4-tert-butyl-N,N-bis(3-tert-butylphenyl)-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-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine
CID 166013597
17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11-trimethyl-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(20),16,18,22(26),23-nonaene
CID 166014909
24-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-11,21-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 166013578
17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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(20),16,18,22(26),23-nonaene
CID 166015121

Frequently Asked Questions

What is the IUPAC name of 3,8,11-trimethyl-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?
The IUPAC name of 3,8,11-trimethyl-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 166014916) is 3,8,11-trimethyl-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.
What is the SMILES notation for 3,8,11-trimethyl-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?
The canonical SMILES for 3,8,11-trimethyl-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 is Cc1cccc(N(c2cccc(C)c2)c2cc3c4c(c2)N2c5c(cc(C)cc5C5(C)CCCCC25C)B4c2ccccc2N3c2ccccc2)c1.
What is the InChIKey of 3,8,11-trimethyl-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?
The InChIKey is XKVWMZSEBJVTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44BN3/c1-31-15-13-19-35(25-31)49(36-20-14-16-32(2)26-36)37-29-42-44-43(30-37)51-45-38(46(4)23-11-12-24-47(46,51)5)27-33(3)28-40(45)48(44)39-21-9-10-22-41(39)50(42)34-17-7-6-8-18-34/h6-10,13-22,25-30H,11-12,23-24H2,1-5H3.
What are the key properties of 3,8,11-trimethyl-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?
3,8,11-trimethyl-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 has a molecular weight of 661.70 g/mol, XLogP of 10.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,11-trimethyl-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 is sourced from PubChem (CID 166014916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).