6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene

C55H35BN4 — CID 162775464

IUPAC6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
SMILESCc1cccc2c1N(c1ccccc1)c1cccc3c1B2n1c2ccc(-n4c5ccccc5c5ccccc54)cc2c2cc(-n4c5ccccc5c5ccccc54)cc-3c21
InChIInChI=1S/C55H35BN4/c1-34-15-13-23-46-54(34)59(35-16-3-2-4-17-35)52-28-14-22-42-44-32-37(58-49-26-11-7-20-40(49)41-21-8-12-27-50(41)58)33-45-43-31-36(29-30-51(43)60(55(44)45)56(46)53(42)52)57-47-24-9-5-18-38(47)39-19-6-10-25-48(39)57/h2-33H,1H3
InChIKeySCYUVPIVIKAEAB-UHFFFAOYSA-N
MW762.73 g/mol
LogP12.71
Rot. Bonds3

About 6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene

6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene (PubChem CID 162775464) has the molecular formula C55H35BN4 and a molecular weight of 762.73 g/mol. Its IUPAC name is 6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene.

Molecular Properties

Compound Name6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
PubChem CID162775464
Molecular FormulaC55H35BN4
Molecular Weight762.73 g/mol
Exact Mass762.30
IUPAC Name6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
SMILESCc1cccc2c1N(c1ccccc1)c1cccc3c1B2n1c2ccc(-n4c5ccccc5c5ccccc54)cc2c2cc(-n4c5ccccc5c5ccccc54)cc-3c21
InChIInChI=1S/C55H35BN4/c1-34-15-13-23-46-54(34)59(35-16-3-2-4-17-35)52-28-14-22-42-44-32-37(58-49-26-11-7-20-40(49)41-21-8-12-27-50(41)58)33-45-43-31-36(29-30-51(43)60(55(44)45)56(46)53(42)52)57-47-24-9-5-18-38(47)39-19-6-10-25-48(39)57/h2-33H,1H3
InChIKeySCYUVPIVIKAEAB-UHFFFAOYSA-N
XLogP12.71
TPSA18.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.73
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene with MolForge

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Related Compounds

16,22-di(carbazol-9-yl)-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
CID 168775959
22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene
CID 168775773
30-phenyl-19-(9-phenylcarbazol-2-yl)-2,19,30-triaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.023,31.024,29.013,34]tetratriaconta-3,5,7,9(34),10,12,14(33),15,17,20(32),21,23(31),24,26,28-pentadecaene
CID 162775419
5-(4-carbazol-9-ylphenyl)-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;5-(3,6-dimethylcarbazol-9-yl)-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;5-(3,6-diphenylcarbazol-9-yl)-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-methyl-6-phenylcarbazol-9-yl)-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
CID 158834731
6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene
CID 153430620
11,31-diphenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene
CID 172508030
11-tert-butyl-21,23-dimethyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3,5,7,9(33),10,12,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene
CID 162775456
4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene
CID 168775924
5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848251
18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene
CID 170689728
17-(2,6-dimethylphenyl)-16-methyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
CID 170689997
26,26-diphenyl-16-(2,4,6-trimethylphenyl)-2,19-diaza-26-sila-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3,5,7,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene
CID 174125296

Frequently Asked Questions

What is the IUPAC name of 6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene?
The IUPAC name of 6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene (CID 162775464) is 6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene.
What is the SMILES notation for 6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene?
The canonical SMILES for 6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene is Cc1cccc2c1N(c1ccccc1)c1cccc3c1B2n1c2ccc(-n4c5ccccc5c5ccccc54)cc2c2cc(-n4c5ccccc5c5ccccc54)cc-3c21.
What is the InChIKey of 6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene?
The InChIKey is SCYUVPIVIKAEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35BN4/c1-34-15-13-23-46-54(34)59(35-16-3-2-4-17-35)52-28-14-22-42-44-32-37(58-49-26-11-7-20-40(49)41-21-8-12-27-50(41)58)33-45-43-31-36(29-30-51(43)60(55(44)45)56(46)53(42)52)57-47-24-9-5-18-38(47)39-19-6-10-25-48(39)57/h2-33H,1H3.
What are the key properties of 6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene?
6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene has a molecular weight of 762.73 g/mol, XLogP of 12.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-di(carbazol-9-yl)-21-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene is sourced from PubChem (CID 162775464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).