N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine

C50H34N2S — CID 121343308

IUPACN-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine
SMILESC=C1/C=C(c2ccc(Nc3cccc4ccccc34)c(-c3ccc4sc5ccccc5c4c3)c2)\C=C/N(c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C50H34N2S/c1-33-30-37(28-29-52(47-21-8-6-16-39(33)47)48-22-11-15-35-13-3-5-18-41(35)48)36-24-26-46(51-45-20-10-14-34-12-2-4-17-40(34)45)43(31-36)38-25-27-50-44(32-38)42-19-7-9-23-49(42)53-50/h2-32,51H,1H2/b29-28-,37-30+
InChIKeyNHBNGDRUBIAJSG-UEDZQENLSA-N
MW694.90 g/mol
LogP14.53
Rot. Bonds5

About N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine

N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine (PubChem CID 121343308) has the molecular formula C50H34N2S and a molecular weight of 694.90 g/mol. Its IUPAC name is N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine.

Molecular Properties

Compound NameN-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine
PubChem CID121343308
Molecular FormulaC50H34N2S
Molecular Weight694.90 g/mol
Exact Mass694.24
IUPAC NameN-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine
SMILESC=C1/C=C(c2ccc(Nc3cccc4ccccc34)c(-c3ccc4sc5ccccc5c4c3)c2)\C=C/N(c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C50H34N2S/c1-33-30-37(28-29-52(47-21-8-6-16-39(33)47)48-22-11-15-35-13-3-5-18-41(35)48)36-24-26-46(51-45-20-10-14-34-12-2-4-17-40(34)45)43(31-36)38-25-27-50-44(32-38)42-19-7-9-23-49(42)53-50/h2-32,51H,1H2/b29-28-,37-30+
InChIKeyNHBNGDRUBIAJSG-UEDZQENLSA-N
XLogP14.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 514.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine
CID 121343602
N-[4-[3-dibenzothiophen-4-yl-4-(naphthalen-1-ylamino)phenyl]-2-phenylphenyl]naphthalen-1-amine
CID 121343304
2-dibenzothiophen-2-yl-N-[3-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]aniline
CID 170181035
4-dibenzothiophen-2-yl-N-phenylnaphthalen-1-amine
CID 164934429
4-dibenzothiophen-2-yl-N-[2-phenyl-4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-amine
CID 118534100
2,8-bis(2-phenylphenyl)dibenzothiophene
CID 58971386
N-(4-dibenzothiophen-2-yl-2-phenylphenyl)-9,9-dimethylfluoren-2-amine
CID 154949770
2-[8-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170192267
9-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-3,6-bis(4-phenylphenyl)carbazole
CID 166037170
4-dibenzothiophen-2-yl-2-(6,7-dihydrodibenzofuran-2-yl)-N-phenylaniline
CID 166714643
2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol
CID 169075776
2-dibenzothiophen-3-yl-4-[4-dibenzothiophen-2-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146648181

Frequently Asked Questions

What is the IUPAC name of N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine?
The IUPAC name of N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine (CID 121343308) is N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine.
What is the SMILES notation for N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine?
The canonical SMILES for N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine is C=C1/C=C(c2ccc(Nc3cccc4ccccc34)c(-c3ccc4sc5ccccc5c4c3)c2)\C=C/N(c2cccc3ccccc23)c2ccccc21.
What is the InChIKey of N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine?
The InChIKey is NHBNGDRUBIAJSG-UEDZQENLSA-N. The full InChI is InChI=1S/C50H34N2S/c1-33-30-37(28-29-52(47-21-8-6-16-39(33)47)48-22-11-15-35-13-3-5-18-41(35)48)36-24-26-46(51-45-20-10-14-34-12-2-4-17-40(34)45)43(31-36)38-25-27-50-44(32-38)42-19-7-9-23-49(42)53-50/h2-32,51H,1H2/b29-28-,37-30+.
What are the key properties of N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine?
N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine has a molecular weight of 694.90 g/mol, XLogP of 14.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine is sourced from PubChem (CID 121343308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).