1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine

C51H48N2S — CID 142364397

IUPAC1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine
SMILESCC.CN.Cc1cccc2c1sc1cc(-c3ccc4c(c3)c3ccccc3n4C3=CC=CCC3)ccc12.c1ccc(Cc2cccc3ccccc23)cc1
InChIInChI=1S/C31H23NS.C17H14.C2H6.CH5N/c1-20-8-7-12-26-25-16-14-22(19-30(25)33-31(20)26)21-15-17-29-27(18-21)24-11-5-6-13-28(24)32(29)23-9-3-2-4-10-23;1-2-7-14(8-3-1)13-16-11-6-10-15-9-4-5-12-17(15)16;2*1-2/h2-3,5-9,11-19H,4,10H2,1H3;1-12H,13H2;1-2H3;2H2,1H3
InChIKeyXLTSOHWEEOGHTF-UHFFFAOYSA-N
MW721.03 g/mol
LogP14.36
Rot. Bonds4

About 1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine

1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine (PubChem CID 142364397) has the molecular formula C51H48N2S and a molecular weight of 721.03 g/mol. Its IUPAC name is 1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine.

Molecular Properties

Compound Name1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine
PubChem CID142364397
Molecular FormulaC51H48N2S
Molecular Weight721.03 g/mol
Exact Mass720.35
IUPAC Name1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine
SMILESCC.CN.Cc1cccc2c1sc1cc(-c3ccc4c(c3)c3ccccc3n4C3=CC=CCC3)ccc12.c1ccc(Cc2cccc3ccccc23)cc1
InChIInChI=1S/C31H23NS.C17H14.C2H6.CH5N/c1-20-8-7-12-26-25-16-14-22(19-30(25)33-31(20)26)21-15-17-29-27(18-21)24-11-5-6-13-28(24)32(29)23-9-3-2-4-10-23;1-2-7-14(8-3-1)13-16-11-6-10-15-9-4-5-12-17(15)16;2*1-2/h2-3,5-9,11-19H,4,10H2,1H3;1-12H,13H2;1-2H3;2H2,1H3
InChIKeyXLTSOHWEEOGHTF-UHFFFAOYSA-N
XLogP14.36
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.03
LogP ≤ 514.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole
CID 142364398
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole
CID 169036908
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline
CID 153115110
7-cyclohexa-1,3-dien-1-yl-10-[5-(9-phenylcarbazol-3-yl)naphthalen-1-yl]benzo[c]carbazole
CID 139481313
4-benzylbenzonitrile;9-cyclohexa-1,3-dien-1-yl-3-methylcarbazole;dibenzofuran-4-ylmethanamine;ethane;hydrazine
CID 142364448
7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole
CID 118204248
3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole
CID 71248596
9-phenyl-3-[10-[7-[10-(9-phenylcarbazol-3-yl)anthracen-9-yl]dibenzothiophen-4-yl]-1,2-dihydroanthracen-9-yl]carbazole
CID 166689866
2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)-9-[4-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-yl]carbazole
CID 166962609
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
CID 145077522
11-cyclohexa-1,3-dien-1-yl-12-phenylindolo[2,3-a]carbazole
CID 134390608

Frequently Asked Questions

What is the IUPAC name of 1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine?
The IUPAC name of 1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine (CID 142364397) is 1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine.
What is the SMILES notation for 1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine?
The canonical SMILES for 1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine is CC.CN.Cc1cccc2c1sc1cc(-c3ccc4c(c3)c3ccccc3n4C3=CC=CCC3)ccc12.c1ccc(Cc2cccc3ccccc23)cc1.
What is the InChIKey of 1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine?
The InChIKey is XLTSOHWEEOGHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NS.C17H14.C2H6.CH5N/c1-20-8-7-12-26-25-16-14-22(19-30(25)33-31(20)26)21-15-17-29-27(18-21)24-11-5-6-13-28(24)32(29)23-9-3-2-4-10-23;1-2-7-14(8-3-1)13-16-11-6-10-15-9-4-5-12-17(15)16;2*1-2/h2-3,5-9,11-19H,4,10H2,1H3;1-12H,13H2;1-2H3;2H2,1H3.
What are the key properties of 1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine?
1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine has a molecular weight of 721.03 g/mol, XLogP of 14.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine is sourced from PubChem (CID 142364397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).