N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine

C52H36N2S — CID 121343602

IUPACN-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine
SMILESC=C1/C=C(c2ccc(Nc3cccc4ccccc34)c(-c3ccc4sc5ccccc5c4c3)c2)\C=C/N(c2cccc(-c3ccccc3)c2)c2ccccc21
InChIInChI=1S/C52H36N2S/c1-35-31-40(29-30-54(50-23-9-7-19-43(35)50)42-18-11-17-38(32-42)36-13-3-2-4-14-36)39-25-27-49(53-48-22-12-16-37-15-5-6-20-44(37)48)46(33-39)41-26-28-52-47(34-41)45-21-8-10-24-51(45)55-52/h2-34,53H,1H2/b30-29-,40-31+
InChIKeyQYBPNIUANRZQGO-CUJBBMMESA-N
MW720.94 g/mol
LogP15.05
Rot. Bonds6

About N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine

N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine (PubChem CID 121343602) has the molecular formula C52H36N2S and a molecular weight of 720.94 g/mol. Its IUPAC name is N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine.

Molecular Properties

Compound NameN-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine
PubChem CID121343602
Molecular FormulaC52H36N2S
Molecular Weight720.94 g/mol
Exact Mass720.26
IUPAC NameN-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine
SMILESC=C1/C=C(c2ccc(Nc3cccc4ccccc34)c(-c3ccc4sc5ccccc5c4c3)c2)\C=C/N(c2cccc(-c3ccccc3)c2)c2ccccc21
InChIInChI=1S/C52H36N2S/c1-35-31-40(29-30-54(50-23-9-7-19-43(35)50)42-18-11-17-38(32-42)36-13-3-2-4-14-36)39-25-27-49(53-48-22-12-16-37-15-5-6-20-44(37)48)46(33-39)41-26-28-52-47(34-41)45-21-8-10-24-51(45)55-52/h2-34,53H,1H2/b30-29-,40-31+
InChIKeyQYBPNIUANRZQGO-CUJBBMMESA-N
XLogP15.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 515.05
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-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine
CID 121343308
3-[(2Z,4E)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-4-yl]-9-phenylcarbazole
CID 129022065
N-[4-[3-dibenzothiophen-4-yl-4-(naphthalen-1-ylamino)phenyl]-2-phenylphenyl]naphthalen-1-amine
CID 121343304
4-dibenzothiophen-2-yl-N-[2-phenyl-4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-amine
CID 118534100
9-dibenzothiophen-1-yl-3-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 167043312
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
9-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-3,6-bis(4-phenylphenyl)carbazole
CID 166037170
3-(8-dibenzofuran-1-yldibenzothiophen-2-yl)-6-[6-dibenzothiophen-2-yl-9-(3-phenylphenyl)carbazol-3-yl]-9-naphthalen-1-ylcarbazole
CID 137466565
9-(4-dibenzothiophen-2-ylphenyl)-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 144578956
2-dibenzothiophen-2-yl-12-(3-phenylphenyl)benzo[b]phenoxazine
CID 155791078
2-[2-(4-bromophenyl)phenyl]-7-dibenzothiophen-2-yl-9-phenylcarbazole;2-[2-(4-bromophenyl)phenyl]-6,9-diphenylcarbazole;2-[2-(4-bromophenyl)phenyl]-7,9-diphenylcarbazole;2-[2-(4-bromophenyl)phenyl]-9-naphthalen-1-ylcarbazole
CID 157373948

Frequently Asked Questions

What is the IUPAC name of N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine?
The IUPAC name of N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine (CID 121343602) is N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-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-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine?
The canonical SMILES for N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine is C=C1/C=C(c2ccc(Nc3cccc4ccccc34)c(-c3ccc4sc5ccccc5c4c3)c2)\C=C/N(c2cccc(-c3ccccc3)c2)c2ccccc21.
What is the InChIKey of N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine?
The InChIKey is QYBPNIUANRZQGO-CUJBBMMESA-N. The full InChI is InChI=1S/C52H36N2S/c1-35-31-40(29-30-54(50-23-9-7-19-43(35)50)42-18-11-17-38(32-42)36-13-3-2-4-14-36)39-25-27-49(53-48-22-12-16-37-15-5-6-20-44(37)48)46(33-39)41-26-28-52-47(34-41)45-21-8-10-24-51(45)55-52/h2-34,53H,1H2/b30-29-,40-31+.
What are the key properties of N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine?
N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine has a molecular weight of 720.94 g/mol, XLogP of 15.05, 6 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-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine is sourced from PubChem (CID 121343602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).