1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine

C49H40N2OS — CID 154955268

IUPAC1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine
SMILESCC1CCCC=C1N(c1cccc2sc3cc(N(c4cccc(-c5ccccc5)c4)c4ccc5c(c4)oc4ccccc45)ccc3c12)C1C=CC=CC1
InChIInChI=1S/C49H40N2OS/c1-33-14-8-10-22-43(33)51(36-18-6-3-7-19-36)44-23-13-25-47-49(44)42-29-27-39(32-48(42)53-47)50(37-20-12-17-35(30-37)34-15-4-2-5-16-34)38-26-28-41-40-21-9-11-24-45(40)52-46(41)31-38/h2-7,9,11-13,15-18,20-33,36H,8,10,14,19H2,1H3
InChIKeyXDHICSVWODXUQY-UHFFFAOYSA-N
MW704.94 g/mol
LogP14.49
Rot. Bonds7

About 1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine

1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine (PubChem CID 154955268) has the molecular formula C49H40N2OS and a molecular weight of 704.94 g/mol. Its IUPAC name is 1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine.

Molecular Properties

Compound Name1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine
PubChem CID154955268
Molecular FormulaC49H40N2OS
Molecular Weight704.94 g/mol
Exact Mass704.29
IUPAC Name1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine
SMILESCC1CCCC=C1N(c1cccc2sc3cc(N(c4cccc(-c5ccccc5)c4)c4ccc5c(c4)oc4ccccc45)ccc3c12)C1C=CC=CC1
InChIInChI=1S/C49H40N2OS/c1-33-14-8-10-22-43(33)51(36-18-6-3-7-19-36)44-23-13-25-47-49(44)42-29-27-39(32-48(42)53-47)50(37-20-12-17-35(30-37)34-15-4-2-5-16-34)38-26-28-41-40-21-9-11-24-45(40)52-46(41)31-38/h2-7,9,11-13,15-18,20-33,36H,8,10,14,19H2,1H3
InChIKeyXDHICSVWODXUQY-UHFFFAOYSA-N
XLogP14.49
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.94
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine with MolForge

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Related Compounds

1-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-1-N-(4-phenylphenyl)dibenzothiophene-1,7-diamine
CID 146574153
7-N-dibenzofuran-3-yl-7-N-(4-naphthalen-2-ylphenyl)-1-N,1-N-diphenyldibenzothiophene-1,7-diamine
CID 146574115
N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098538
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzofuran-2,7-diamine
CID 176781504
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
CID 165073445
N-[3-[3-[dibenzofuran-3-yl(dibenzothiophen-4-yl)amino]phenyl]phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167086280
N-(3-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)dibenzothiophen-1-amine
CID 164955040
1-N-dibenzofuran-3-yl-6-N,6-N-diphenyl-1-N-(4-phenylphenyl)dibenzothiophene-1,6-diamine;1-N-dibenzofuran-3-yl-1-N-(4-naphthalen-2-ylphenyl)-6-N,6-N-diphenyldibenzothiophene-1,6-diamine
CID 158546525
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(4-naphthalen-2-ylphenyl)phenyl]dibenzofuran-3-amine
CID 167325717
N-(3-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
CID 165073444
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 161416288
N-dibenzothiophen-1-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine
CID 163564489

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine?
The IUPAC name of 1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine (CID 154955268) is 1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine.
What is the SMILES notation for 1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine?
The canonical SMILES for 1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine is CC1CCCC=C1N(c1cccc2sc3cc(N(c4cccc(-c5ccccc5)c4)c4ccc5c(c4)oc4ccccc45)ccc3c12)C1C=CC=CC1.
What is the InChIKey of 1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine?
The InChIKey is XDHICSVWODXUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N2OS/c1-33-14-8-10-22-43(33)51(36-18-6-3-7-19-36)44-23-13-25-47-49(44)42-29-27-39(32-48(42)53-47)50(37-20-12-17-35(30-37)34-15-4-2-5-16-34)38-26-28-41-40-21-9-11-24-45(40)52-46(41)31-38/h2-7,9,11-13,15-18,20-33,36H,8,10,14,19H2,1H3.
What are the key properties of 1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine?
1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine has a molecular weight of 704.94 g/mol, XLogP of 14.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine is sourced from PubChem (CID 154955268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).