17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene

C58H38BN3 — CID 170689820

IUPAC17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene
SMILESc1ccc(-c2c(-c3ccccc3)n(-c3ccc4c5c3c(-c3ccccc3)c(-c3ccccc3)n5B3c5ccccc5N(c5ccccc5)c5cccc-4c53)c3ccccc23)cc1
InChIInChI=1S/C58H38BN3/c1-6-21-39(22-7-1)52-46-31-16-18-34-48(46)61(56(52)41-25-10-3-11-26-41)50-38-37-45-44-32-20-36-51-55(44)59(47-33-17-19-35-49(47)60(51)43-29-14-5-15-30-43)62-57(42-27-12-4-13-28-42)53(54(50)58(45)62)40-23-8-2-9-24-40/h1-38H
InChIKeyPHXZQTVDQWMWRR-UHFFFAOYSA-N
MW787.78 g/mol
LogP13.67
Rot. Bonds6

About 17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene

17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene (PubChem CID 170689820) has the molecular formula C58H38BN3 and a molecular weight of 787.78 g/mol. Its IUPAC name is 17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene.

Molecular Properties

Compound Name17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene
PubChem CID170689820
Molecular FormulaC58H38BN3
Molecular Weight787.78 g/mol
Exact Mass787.32
IUPAC Name17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene
SMILESc1ccc(-c2c(-c3ccccc3)n(-c3ccc4c5c3c(-c3ccccc3)c(-c3ccccc3)n5B3c5ccccc5N(c5ccccc5)c5cccc-4c53)c3ccccc23)cc1
InChIInChI=1S/C58H38BN3/c1-6-21-39(22-7-1)52-46-31-16-18-34-48(46)61(56(52)41-25-10-3-11-26-41)50-38-37-45-44-32-20-36-51-55(44)59(47-33-17-19-35-49(47)60(51)43-29-14-5-15-30-43)62-57(42-27-12-4-13-28-42)53(54(50)58(45)62)40-23-8-2-9-24-40/h1-38H
InChIKeyPHXZQTVDQWMWRR-UHFFFAOYSA-N
XLogP13.67
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.78
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene with MolForge

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Related Compounds

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
11,14,15,27-tetraphenyl-19-oxa-11,16,27-triaza-17-boranonacyclo[15.14.1.12,13.04,12.05,10.018,26.020,25.028,32.016,33]tritriaconta-1(32),2(33),3,5,7,9,12,14,18(26),20,22,24,28,30-tetradecaene
CID 170689894
20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8,19-diphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene
CID 170689939
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
3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene
CID 170689838
16-methyl-17-phenyl-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 170689819
5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene
CID 170689772
19-(2-phenyldibenzothiophen-1-yl)-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),15,17,20,22,24-dodecaene
CID 171729158
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
16,22-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
5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene
CID 170689879
8,14-bis[4-(2,3-diphenylindol-1-yl)phenyl]-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 174251025

Frequently Asked Questions

What is the IUPAC name of 17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene?
The IUPAC name of 17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene (CID 170689820) is 17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene.
What is the SMILES notation for 17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene?
The canonical SMILES for 17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene is c1ccc(-c2c(-c3ccccc3)n(-c3ccc4c5c3c(-c3ccccc3)c(-c3ccccc3)n5B3c5ccccc5N(c5ccccc5)c5cccc-4c53)c3ccccc23)cc1.
What is the InChIKey of 17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene?
The InChIKey is PHXZQTVDQWMWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38BN3/c1-6-21-39(22-7-1)52-46-31-16-18-34-48(46)61(56(52)41-25-10-3-11-26-41)50-38-37-45-44-32-20-36-51-55(44)59(47-33-17-19-35-49(47)60(51)43-29-14-5-15-30-43)62-57(42-27-12-4-13-28-42)53(54(50)58(45)62)40-23-8-2-9-24-40/h1-38H.
What are the key properties of 17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene?
17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene has a molecular weight of 787.78 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene is sourced from PubChem (CID 170689820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).