1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole

C58H37BN2S2 — CID 123672652

IUPAC1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole
SMILESc1ccc(-n2c(-c3ccc(-c4cc(-c5ccc(-c6cc7ccccc7n6-c6ccccc6)cc5)c5c6c4Sc4ccccc4B6c4ccccc4S5)cc3)cc3ccccc32)cc1
InChIInChI=1S/C58H37BN2S2/c1-3-17-44(18-4-1)60-50-23-11-7-15-42(50)35-52(60)40-31-27-38(28-32-40)46-37-47(58-56-57(46)62-54-25-13-9-21-48(54)59(56)49-22-10-14-26-55(49)63-58)39-29-33-41(34-30-39)53-36-43-16-8-12-24-51(43)61(53)45-19-5-2-6-20-45/h1-37H
InChIKeyCXNCNSJHIRFFIH-UHFFFAOYSA-N
MW836.89 g/mol
LogP13.69
Rot. Bonds6

About 1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole

1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole (PubChem CID 123672652) has the molecular formula C58H37BN2S2 and a molecular weight of 836.89 g/mol. Its IUPAC name is 1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole.

Molecular Properties

Compound Name1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole
PubChem CID123672652
Molecular FormulaC58H37BN2S2
Molecular Weight836.89 g/mol
Exact Mass836.25
IUPAC Name1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole
SMILESc1ccc(-n2c(-c3ccc(-c4cc(-c5ccc(-c6cc7ccccc7n6-c6ccccc6)cc5)c5c6c4Sc4ccccc4B6c4ccccc4S5)cc3)cc3ccccc32)cc1
InChIInChI=1S/C58H37BN2S2/c1-3-17-44(18-4-1)60-50-23-11-7-15-42(50)35-52(60)40-31-27-38(28-32-40)46-37-47(58-56-57(46)62-54-25-13-9-21-48(54)59(56)49-22-10-14-26-55(49)63-58)39-29-33-41(34-30-39)53-36-43-16-8-12-24-51(43)61(53)45-19-5-2-6-20-45/h1-37H
InChIKeyCXNCNSJHIRFFIH-UHFFFAOYSA-N
XLogP13.69
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.89
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole with MolForge

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Related Compounds

9-[3-(20,30-diphenyl-3,13,23-trithia-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaen-10-yl)phenyl]carbazole
CID 166016108
N,N-diphenyl-4-(1-phenylindol-2-yl)aniline
CID 59993805
2-[4-[diphenyl-[4-(3-phenylnaphthalen-2-yl)phenyl]methyl]phenyl]-1-phenylindole
CID 142142857
1,2-bis(4-methylphenyl)indole
CID 151814608
2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole
CID 169073506
12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole
CID 166016101
5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-12-phenylindolo[3,2-c]carbazole
CID 159116469
9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole
CID 165160578
N-phenyl-N-[4-(2-phenylindol-1-yl)phenyl]-4-[4-(N-[4-(2-phenylindol-1-yl)phenyl]anilino)phenyl]aniline
CID 144768904
1,2-diphenyl-6-[2-phenyl-1-(4-phenylphenyl)indol-6-yl]indole
CID 71230374
1-(3-methylphenyl)-2-phenylindole
CID 101372494
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CID 121441288

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole?
The IUPAC name of 1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole (CID 123672652) is 1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole.
What is the SMILES notation for 1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole?
The canonical SMILES for 1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole is c1ccc(-n2c(-c3ccc(-c4cc(-c5ccc(-c6cc7ccccc7n6-c6ccccc6)cc5)c5c6c4Sc4ccccc4B6c4ccccc4S5)cc3)cc3ccccc32)cc1.
What is the InChIKey of 1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole?
The InChIKey is CXNCNSJHIRFFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37BN2S2/c1-3-17-44(18-4-1)60-50-23-11-7-15-42(50)35-52(60)40-31-27-38(28-32-40)46-37-47(58-56-57(46)62-54-25-13-9-21-48(54)59(56)49-22-10-14-26-55(49)63-58)39-29-33-41(34-30-39)53-36-43-16-8-12-24-51(43)61(53)45-19-5-2-6-20-45/h1-37H.
What are the key properties of 1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole?
1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole has a molecular weight of 836.89 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole is sourced from PubChem (CID 123672652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).