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

C42H41BN2O2 — CID 144941654

IUPACethane;1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
SMILESCC.CC1(C)OB(c2cc(-c3ccc4c(ccn4-c4ccccc4)c3)cc(-c3ccc4c(ccn4-c4ccccc4)c3)c2)OC1(C)C
InChIInChI=1S/C40H35BN2O2.C2H6/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;1-2/h5-27H,1-4H3;1-2H3
InChIKeyOGEQFCKIOGZVTO-UHFFFAOYSA-N
MW616.61 g/mol
LogP10.23
Rot. Bonds5

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

ethane;1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole (PubChem CID 144941654) has the molecular formula C42H41BN2O2 and a molecular weight of 616.61 g/mol. Its IUPAC name is ethane;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 Nameethane;1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
PubChem CID144941654
Molecular FormulaC42H41BN2O2
Molecular Weight616.61 g/mol
Exact Mass616.33
IUPAC Nameethane;1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
SMILESCC.CC1(C)OB(c2cc(-c3ccc4c(ccn4-c4ccccc4)c3)cc(-c3ccc4c(ccn4-c4ccccc4)c3)c2)OC1(C)C
InChIInChI=1S/C40H35BN2O2.C2H6/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;1-2/h5-27H,1-4H3;1-2H3
InChIKeyOGEQFCKIOGZVTO-UHFFFAOYSA-N
XLogP10.23
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 510.23
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
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-Methyl-3-[1-(2-methyl-4-pyridinyl)ethenyl]carbazole
CID 155564185
1-Methyl-3-[(1-methylindol-3-yl)methyl]indole
CID 9878666
9-n-Octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 11318555
9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 12177223
9,9'-Diethyl-9H,9'H-3,3'-bicarbazole
CID 12218945

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole (CID 144941654) is ethane;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 ethane;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 ethane;1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole is CC.CC1(C)OB(c2cc(-c3ccc4c(ccn4-c4ccccc4)c3)cc(-c3ccc4c(ccn4-c4ccccc4)c3)c2)OC1(C)C.
What is the InChIKey of ethane;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 OGEQFCKIOGZVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35BN2O2.C2H6/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;1-2/h5-27H,1-4H3;1-2H3.
What are the key properties of ethane;1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
ethane;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 616.61 g/mol, XLogP of 10.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 144941654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).