1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole

C40H35BN2O2 — CID 149366573

IUPAC1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
SMILESCC1(C)OB(c2cc(-c3cn(-c4ccccc4)c4ccccc34)cc(-c3cn(-c4ccccc4)c4ccccc34)c2)OC1(C)C
InChIInChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)30-24-28(35-26-42(31-15-7-5-8-16-31)37-21-13-11-19-33(35)37)23-29(25-30)36-27-43(32-17-9-6-10-18-32)38-22-14-12-20-34(36)38/h5-27H,1-4H3
InChIKeyYIYWBMIKCVYFHR-UHFFFAOYSA-N
MW586.54 g/mol
LogP9.21
Rot. Bonds5

About 1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole

1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole (PubChem CID 149366573) has the molecular formula C40H35BN2O2 and a molecular weight of 586.54 g/mol. Its IUPAC name is 1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole.

Molecular Properties

Compound Name1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
PubChem CID149366573
Molecular FormulaC40H35BN2O2
Molecular Weight586.54 g/mol
Exact Mass586.28
IUPAC Name1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
SMILESCC1(C)OB(c2cc(-c3cn(-c4ccccc4)c4ccccc34)cc(-c3cn(-c4ccccc4)c4ccccc34)c2)OC1(C)C
InChIInChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)30-24-28(35-26-42(31-15-7-5-8-16-31)37-21-13-11-19-33(35)37)23-29(25-30)36-27-43(32-17-9-6-10-18-32)38-22-14-12-20-34(36)38/h5-27H,1-4H3
InChIKeyYIYWBMIKCVYFHR-UHFFFAOYSA-N
XLogP9.21
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-3-(pyrrolidin-1-ylmethyl)-5-m-tolyl-1H-indole
CID 49783394
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 16217778
3,3'-(2-pyridinylmethylene)bis(1-methyl-1H-indole)
CID 2948951
1-Butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate
CID 52942421
1-Hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate
CID 52942423
1-Ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate
CID 52942542
Methanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole
CID 52949722
9-[[4-(1,2,3,4-Tetrahydrocarbazol-9-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazole
CID 71578978
9-[[1-[(3-Methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-1,2,3,4-tetrahydrocarbazole chloride
CID 145953807
9-[[1-[(3-Methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]carbazole chloride
CID 145983534
9-[[1-[(3-Methylphenyl)methyl]pyridin-1-ium-3-yl]methyl]carbazole chloride
CID 145984276

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
The IUPAC name of 1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole (CID 149366573) is 1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole.
What is the SMILES notation for 1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
The canonical SMILES for 1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole is CC1(C)OB(c2cc(-c3cn(-c4ccccc4)c4ccccc34)cc(-c3cn(-c4ccccc4)c4ccccc34)c2)OC1(C)C.
What is the InChIKey of 1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
The InChIKey is YIYWBMIKCVYFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)30-24-28(35-26-42(31-15-7-5-8-16-31)37-21-13-11-19-33(35)37)23-29(25-30)36-27-43(32-17-9-6-10-18-32)38-22-14-12-20-34(36)38/h5-27H,1-4H3.
What are the key properties of 1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole has a molecular weight of 586.54 g/mol, XLogP of 9.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole is sourced from PubChem (CID 149366573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).