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

C40H35BN2O2 — CID 123253784

IUPAC1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
SMILESCC1(C)OB(c2cc(-c3ccc4c(ccn4-c4ccccc4)c3)cc(-c3ccc4c(ccn4-c4ccccc4)c3)c2)OC1(C)C
InChIInChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)34-26-32(28-15-17-37-30(23-28)19-21-42(37)35-11-7-5-8-12-35)25-33(27-34)29-16-18-38-31(24-29)20-22-43(38)36-13-9-6-10-14-36/h5-27H,1-4H3
InChIKeyTYTUUUAJGPNEGY-UHFFFAOYSA-N
MW586.54 g/mol
LogP9.21
Rot. Bonds5

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

1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole (PubChem CID 123253784) has the molecular formula C40H35BN2O2 and a molecular weight of 586.54 g/mol. Its IUPAC name is 1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole.

Molecular Properties

Compound Name1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
PubChem CID123253784
Molecular FormulaC40H35BN2O2
Molecular Weight586.54 g/mol
Exact Mass586.28
IUPAC Name1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
SMILESCC1(C)OB(c2cc(-c3ccc4c(ccn4-c4ccccc4)c3)cc(-c3ccc4c(ccn4-c4ccccc4)c3)c2)OC1(C)C
InChIInChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)34-26-32(28-15-17-37-30(23-28)19-21-42(37)35-11-7-5-8-12-35)25-33(27-34)29-16-18-38-31(24-29)20-22-43(38)36-13-9-6-10-14-36/h5-27H,1-4H3
InChIKeyTYTUUUAJGPNEGY-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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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
The IUPAC name of 1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole (CID 123253784) is 1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole.
What is the SMILES notation for 1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
The canonical SMILES for 1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole is CC1(C)OB(c2cc(-c3ccc4c(ccn4-c4ccccc4)c3)cc(-c3ccc4c(ccn4-c4ccccc4)c3)c2)OC1(C)C.
What is the InChIKey of 1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
The InChIKey is TYTUUUAJGPNEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)34-26-32(28-15-17-37-30(23-28)19-21-42(37)35-11-7-5-8-12-35)25-33(27-34)29-16-18-38-31(24-29)20-22-43(38)36-13-9-6-10-14-36/h5-27H,1-4H3.
What are the key properties of 1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
1-phenyl-5-[3-(1-phenylindol-5-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-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole is sourced from PubChem (CID 123253784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).