1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine

C45H38N4S — CID 118534115

IUPAC1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine
SMILESNC(NC(NCc1ccc(-c2ccccc2)cc1)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C45H38N4S/c46-44(35-16-8-3-9-17-35)49-45(47-30-31-20-22-33(23-21-31)32-12-4-1-5-13-32)36-24-26-37(27-25-36)48-41-29-43-40(38-18-10-11-19-42(38)50-43)28-39(41)34-14-6-2-7-15-34/h1-29,44-45,47-49H,30,46H2
InChIKeyPOFUVFQHJDPIJO-UHFFFAOYSA-N
MW666.89 g/mol
LogP11.17
Rot. Bonds11

About 1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine

1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine (PubChem CID 118534115) has the molecular formula C45H38N4S and a molecular weight of 666.89 g/mol. Its IUPAC name is 1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine.

Molecular Properties

Compound Name1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine
PubChem CID118534115
Molecular FormulaC45H38N4S
Molecular Weight666.89 g/mol
Exact Mass666.28
IUPAC Name1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine
SMILESNC(NC(NCc1ccc(-c2ccccc2)cc1)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C45H38N4S/c46-44(35-16-8-3-9-17-35)49-45(47-30-31-20-22-33(23-21-31)32-12-4-1-5-13-32)36-24-26-37(27-25-36)48-41-29-43-40(38-18-10-11-19-42(38)50-43)28-39(41)34-14-6-2-7-15-34/h1-29,44-45,47-49H,30,46H2
InChIKeyPOFUVFQHJDPIJO-UHFFFAOYSA-N
XLogP11.17
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.89
LogP ≤ 511.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine
CID 167044992
N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine
CID 146327451
N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine
CID 146327453
N'-[(benzylamino)-[4-[(9,9-dimethyl-4-phenylfluoren-3-yl)amino]phenyl]methyl]-1-phenylmethanediamine
CID 118464318
N'-[[9-(3-anilinonaphthalen-2-yl)-9-naphthalen-2-ylfluoren-2-yl]-[(4-phenylphenyl)methylamino]methyl]-1-phenylmethanediamine
CID 134304673
1,1'-biphenyl;4-naphthalen-2-yl-N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 142405945
N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline
CID 118534499
N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 177286416
N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine
CID 167044878
N-(4-naphthalen-1-ylphenyl)dibenzothiophen-2-amine;N-(3-phenylphenyl)dibenzothiophen-2-amine;N-(4-phenylphenyl)dibenzothiophen-2-amine;N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 164973575
N-(4-dibenzothiophen-2-yl-2-phenylphenyl)-9,9-dimethylfluoren-2-amine
CID 154949770
4-dibenzothiophen-2-yl-N-phenylnaphthalen-1-amine
CID 164934429

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine?
The IUPAC name of 1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine (CID 118534115) is 1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine.
What is the SMILES notation for 1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine?
The canonical SMILES for 1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine is NC(NC(NCc1ccc(-c2ccccc2)cc1)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine?
The InChIKey is POFUVFQHJDPIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N4S/c46-44(35-16-8-3-9-17-35)49-45(47-30-31-20-22-33(23-21-31)32-12-4-1-5-13-32)36-24-26-37(27-25-36)48-41-29-43-40(38-18-10-11-19-42(38)50-43)28-39(41)34-14-6-2-7-15-34/h1-29,44-45,47-49H,30,46H2.
What are the key properties of 1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine?
1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine has a molecular weight of 666.89 g/mol, XLogP of 11.17, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine is sourced from PubChem (CID 118534115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).