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

C54H33BN4 — CID 168775959

IUPAC16,22-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
SMILESc1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4c(cc(-n5c6ccccc6c6ccccc65)cc42)-c2cccc4c5ccccc5n3c24)cc1
InChIInChI=1S/C54H33BN4/c1-2-15-34(16-3-1)56-51-32-35(57-46-24-9-4-17-37(46)38-18-5-10-25-47(38)57)29-30-45(51)55-53-44(43-23-14-22-42-41-21-8-13-28-50(41)59(55)54(42)43)31-36(33-52(53)56)58-48-26-11-6-19-39(48)40-20-7-12-27-49(40)58/h1-33H
InChIKeySECBTEITINLZFC-UHFFFAOYSA-N
MW748.70 g/mol
LogP12.41
Rot. Bonds3

About 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

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 (PubChem CID 168775959) has the molecular formula C54H33BN4 and a molecular weight of 748.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16,22-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
PubChem CID168775959
Molecular FormulaC54H33BN4
Molecular Weight748.70 g/mol
Exact Mass748.28
IUPAC Name16,22-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
SMILESc1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4c(cc(-n5c6ccccc6c6ccccc65)cc42)-c2cccc4c5ccccc5n3c24)cc1
InChIInChI=1S/C54H33BN4/c1-2-15-34(16-3-1)56-51-32-35(57-46-24-9-4-17-37(46)38-18-5-10-25-47(38)57)29-30-45(51)55-53-44(43-23-14-22-42-41-21-8-13-28-50(41)59(55)54(42)43)31-36(33-52(53)56)58-48-26-11-6-19-39(48)40-20-7-12-27-49(40)58/h1-33H
InChIKeySECBTEITINLZFC-UHFFFAOYSA-N
XLogP12.41
TPSA18.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.70
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene
CID 156896439
5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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-nonaene
CID 177074818
12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene
CID 168840446
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
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
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
N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine
CID 156896396
11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene
CID 169287110
14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-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-14,34-diamine
CID 172507889
12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene
CID 177096859

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4c(cc(-n5c6ccccc6c6ccccc65)cc42)-c2cccc4c5ccccc5n3c24)cc1.
What is the InChIKey of 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?
The InChIKey is SECBTEITINLZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33BN4/c1-2-15-34(16-3-1)56-51-32-35(57-46-24-9-4-17-37(46)38-18-5-10-25-47(38)57)29-30-45(51)55-53-44(43-23-14-22-42-41-21-8-13-28-50(41)59(55)54(42)43)31-36(33-52(53)56)58-48-26-11-6-19-39(48)40-20-7-12-27-49(40)58/h1-33H.
What are the key properties of 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?
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 has a molecular weight of 748.70 g/mol, XLogP of 12.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168775959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).