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

C71H48BN3 — CID 174251025

IUPAC8,14-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
SMILESc1ccc(-c2c(-c3ccccc3)n(-c3ccc(C4c5ccccc5B5c6ccccc6N(c6ccc(-n7c(-c8ccccc8)c(-c8ccccc8)c8ccccc87)cc6)c6cccc4c65)cc3)c3ccccc23)cc1
InChIInChI=1S/C71H48BN3/c1-5-22-48(23-6-1)67-57-31-14-18-36-62(57)74(70(67)51-26-9-3-10-27-51)54-42-40-50(41-43-54)66-56-30-13-16-34-60(56)72-61-35-17-20-38-64(61)73(65-39-21-33-59(66)69(65)72)53-44-46-55(47-45-53)75-63-37-19-15-32-58(63)68(49-24-7-2-8-25-49)71(75)52-28-11-4-12-29-52/h1-47,66H
InChIKeyMPFWHGWYSNOYDZ-UHFFFAOYSA-N
MW954.00 g/mol
LogP16.04
Rot. Bonds8

About 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

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 (PubChem CID 174251025) has the molecular formula C71H48BN3 and a molecular weight of 954.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,14-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
PubChem CID174251025
Molecular FormulaC71H48BN3
Molecular Weight954.00 g/mol
Exact Mass953.39
IUPAC Name8,14-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
SMILESc1ccc(-c2c(-c3ccccc3)n(-c3ccc(C4c5ccccc5B5c6ccccc6N(c6ccc(-n7c(-c8ccccc8)c(-c8ccccc8)c8ccccc87)cc6)c6cccc4c65)cc3)c3ccccc23)cc1
InChIInChI=1S/C71H48BN3/c1-5-22-48(23-6-1)67-57-31-14-18-36-62(57)74(70(67)51-26-9-3-10-27-51)54-42-40-50(41-43-54)66-56-30-13-16-34-60(56)72-61-35-17-20-38-64(61)73(65-39-21-33-59(66)69(65)72)53-44-46-55(47-45-53)75-63-37-19-15-32-58(63)68(49-24-7-2-8-25-49)71(75)52-28-11-4-12-29-52/h1-47,66H
InChIKeyMPFWHGWYSNOYDZ-UHFFFAOYSA-N
XLogP16.04
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.00
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

14-phenyl-8-[2-(9-phenylcarbazol-4-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 165102543
8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 164772343
20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15(28),16,18,20,23,25-tridecaene
CID 155654529
5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine
CID 58511438
21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene
CID 170544316
10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
CID 58511372
15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
CID 155654607
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
11-(9-phenylcarbazol-1-yl)-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 164936300
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
5,11,22-triphenyl-5,11,22,28-tetraza-1,18-diboraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
CID 171607602
4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153497436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2c(-c3ccccc3)n(-c3ccc(C4c5ccccc5B5c6ccccc6N(c6ccc(-n7c(-c8ccccc8)c(-c8ccccc8)c8ccccc87)cc6)c6cccc4c65)cc3)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is MPFWHGWYSNOYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H48BN3/c1-5-22-48(23-6-1)67-57-31-14-18-36-62(57)74(70(67)51-26-9-3-10-27-51)54-42-40-50(41-43-54)66-56-30-13-16-34-60(56)72-61-35-17-20-38-64(61)73(65-39-21-33-59(66)69(65)72)53-44-46-55(47-45-53)75-63-37-19-15-32-58(63)68(49-24-7-2-8-25-49)71(75)52-28-11-4-12-29-52/h1-47,66H.
What are the key properties of 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?
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 has a molecular weight of 954.00 g/mol, XLogP of 16.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174251025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).