benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole

C48H46N2 — CID 161404698

IUPACbenzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole
SMILESCC.CCn1c(C2(c3cc4ccccc4n3CC)c3ccccc3-c3ccccc32)cc2ccccc21.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C33H28N2.C13H12.C2H6/c1-3-34-29-19-11-5-13-23(29)21-31(34)33(32-22-24-14-6-12-20-30(24)35(32)4-2)27-17-9-7-15-25(27)26-16-8-10-18-28(26)33;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2/h5-22H,3-4H2,1-2H3;1-10H,11H2;1-2H3
InChIKeyVURMYAJVSIQAAS-UHFFFAOYSA-N
MW650.91 g/mol
LogP12.30
Rot. Bonds6

About benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole

benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole (PubChem CID 161404698) has the molecular formula C48H46N2 and a molecular weight of 650.91 g/mol. Its IUPAC name is benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole.

Molecular Properties

Compound Namebenzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole
PubChem CID161404698
Molecular FormulaC48H46N2
Molecular Weight650.91 g/mol
Exact Mass650.37
IUPAC Namebenzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole
SMILESCC.CCn1c(C2(c3cc4ccccc4n3CC)c3ccccc3-c3ccccc32)cc2ccccc21.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C33H28N2.C13H12.C2H6/c1-3-34-29-19-11-5-13-23(29)21-31(34)33(32-22-24-14-6-12-20-30(24)35(32)4-2)27-17-9-7-15-25(27)26-16-8-10-18-28(26)33;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2/h5-22H,3-4H2,1-2H3;1-10H,11H2;1-2H3
InChIKeyVURMYAJVSIQAAS-UHFFFAOYSA-N
XLogP12.30
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-(9H-Carbazol-9-ylmethyl)-9H-carbazole
CID 231656
9-Benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149420
9-Benzyl-15-(2-phenylethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149422
(9-Benzyl-2,3,4,9-tetrahydro-1H-carbazol-4-ylmethyl)-dimethyl-amine
CID 21514234
2-Methyl-9-[9-(2-methyl-1,2,3,4-tetrahydro-beta-carboline-9-yl)nonyl]-1,2,3,4-tetrahydro-beta-carboline
CID 46222450
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
2-methyl-5-[9-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186442
1,3,3-Trimethyl-2-(2-(1-methyl-2-phenyl-1H-indol-3-yl)vinyl)-3H-indolium chloride
CID 135747272
9-Methyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149381
15-(4-Phenylbutyl)-9-propan-2-yl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149419
9-Phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149421
1-cyclohexyl-4-[3-(9H-carbazol-9-yl)propyl]piperazine hydrochloride
CID 17758676

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole?
The IUPAC name of benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole (CID 161404698) is benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole.
What is the SMILES notation for benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole?
The canonical SMILES for benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole is CC.CCn1c(C2(c3cc4ccccc4n3CC)c3ccccc3-c3ccccc32)cc2ccccc21.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole?
The InChIKey is VURMYAJVSIQAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2.C13H12.C2H6/c1-3-34-29-19-11-5-13-23(29)21-31(34)33(32-22-24-14-6-12-20-30(24)35(32)4-2)27-17-9-7-15-25(27)26-16-8-10-18-28(26)33;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2/h5-22H,3-4H2,1-2H3;1-10H,11H2;1-2H3.
What are the key properties of benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole?
benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole has a molecular weight of 650.91 g/mol, XLogP of 12.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;ethane;1-ethyl-2-[9-(1-ethylindol-2-yl)fluoren-9-yl]indole is sourced from PubChem (CID 161404698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).