3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene

C39H35BN2 — CID 168795942

IUPAC3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene
SMILESCN1c2ccccc2B2c3cccc4c3N(c3c(-c5ccccc5)cc(-c5ccccc5)c1c32)C1(C)CCCCC41C
InChIInChI=1S/C39H35BN2/c1-38-23-12-13-24-39(38,2)42-36-29(27-17-8-5-9-18-27)25-28(26-15-6-4-7-16-26)35-34(36)40(32-21-14-19-30(38)37(32)42)31-20-10-11-22-33(31)41(35)3/h4-11,14-22,25H,12-13,23-24H2,1-3H3
InChIKeyIKYCUIVXKGVKAO-UHFFFAOYSA-N
MW542.54 g/mol
LogP7.67
Rot. Bonds2

About 3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene

3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene (PubChem CID 168795942) has the molecular formula C39H35BN2 and a molecular weight of 542.54 g/mol. Its IUPAC name is 3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene.

Molecular Properties

Compound Name3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene
PubChem CID168795942
Molecular FormulaC39H35BN2
Molecular Weight542.54 g/mol
Exact Mass542.29
IUPAC Name3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene
SMILESCN1c2ccccc2B2c3cccc4c3N(c3c(-c5ccccc5)cc(-c5ccccc5)c1c32)C1(C)CCCCC41C
InChIInChI=1S/C39H35BN2/c1-38-23-12-13-24-39(38,2)42-36-29(27-17-8-5-9-18-27)25-28(26-15-6-4-7-16-26)35-34(36)40(32-21-14-19-30(38)37(32)42)31-20-10-11-22-33(31)41(35)3/h4-11,14-22,25H,12-13,23-24H2,1-3H3
InChIKeyIKYCUIVXKGVKAO-UHFFFAOYSA-N
XLogP7.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene with MolForge

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Related Compounds

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
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
7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-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(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 140684263
3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene
CID 162507751
7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
CID 147251483
24-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 166013740
21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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 167419321
4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene
CID 170666922
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
24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166013703
24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene
CID 166013755
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

Frequently Asked Questions

What is the IUPAC name of 3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene?
The IUPAC name of 3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene (CID 168795942) is 3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene.
What is the SMILES notation for 3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene?
The canonical SMILES for 3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene is CN1c2ccccc2B2c3cccc4c3N(c3c(-c5ccccc5)cc(-c5ccccc5)c1c32)C1(C)CCCCC41C.
What is the InChIKey of 3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene?
The InChIKey is IKYCUIVXKGVKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35BN2/c1-38-23-12-13-24-39(38,2)42-36-29(27-17-8-5-9-18-27)25-28(26-15-6-4-7-16-26)35-34(36)40(32-21-14-19-30(38)37(32)42)31-20-10-11-22-33(31)41(35)3/h4-11,14-22,25H,12-13,23-24H2,1-3H3.
What are the key properties of 3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene?
3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene has a molecular weight of 542.54 g/mol, XLogP of 7.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,21-trimethyl-23,25-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),15,17,19,22(26),23-nonaene is sourced from PubChem (CID 168795942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).