4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline

C48H42N6S2 — CID 91078033

IUPAC4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline
SMILESCN(C)c1ccc(Sc2cccc(C3=c4ccc([nH]4)=Cc4ccc([nH]4)C(c4cccc(Sc5ccc(N(C)C)cc5)c4)=c4ccc([nH]4)=Cc4ccc3[nH]4)c2)cc1
InChIInChI=1S/C48H42N6S2/c1-53(2)37-15-19-39(20-16-37)55-41-9-5-7-31(27-41)47-43-23-11-33(49-43)29-35-13-25-45(51-35)48(46-26-14-36(52-46)30-34-12-24-44(47)50-34)32-8-6-10-42(28-32)56-40-21-17-38(18-22-40)54(3)4/h5-30,49-52H,1-4H3
InChIKeyBTPQFCMRJVFGAD-UHFFFAOYSA-N
MW767.04 g/mol
LogP7.90
Rot. Bonds8

About 4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline

4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline (PubChem CID 91078033) has the molecular formula C48H42N6S2 and a molecular weight of 767.04 g/mol. Its IUPAC name is 4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline
PubChem CID91078033
Molecular FormulaC48H42N6S2
Molecular Weight767.04 g/mol
Exact Mass766.29
IUPAC Name4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline
SMILESCN(C)c1ccc(Sc2cccc(C3=c4ccc([nH]4)=Cc4ccc([nH]4)C(c4cccc(Sc5ccc(N(C)C)cc5)c4)=c4ccc([nH]4)=Cc4ccc3[nH]4)c2)cc1
InChIInChI=1S/C48H42N6S2/c1-53(2)37-15-19-39(20-16-37)55-41-9-5-7-31(27-41)47-43-23-11-33(49-43)29-35-13-25-45(51-35)48(46-26-14-36(52-46)30-34-12-24-44(47)50-34)32-8-6-10-42(28-32)56-40-21-17-38(18-22-40)54(3)4/h5-30,49-52H,1-4H3
InChIKeyBTPQFCMRJVFGAD-UHFFFAOYSA-N
XLogP7.90
TPSA69.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.04
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-3-phenylsulfanylaniline
CID 22761235
(5Z,9Z,15Z,19Z)-5,15-bis[2-(methoxymethyl)phenyl]-21,22,23,24-tetrahydroporphyrin
CID 101267150
15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol
CID 91124119
iron(3+);5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin;trichloride
CID 159454747
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
CID 21413042
1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 143856903
2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile
CID 622823
ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate
CID 11645580
1,2-diphenyl-4-phenylsulfanylbenzene
CID 141384585
N-methyl-3-(3-methylphenyl)sulfanylaniline
CID 117033152
N-[4-[4-(N-methylanilino)phenyl]sulfanylphenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593164
3-[4-(dimethylamino)phenyl]sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 139572388

Frequently Asked Questions

What is the IUPAC name of 4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline?
The IUPAC name of 4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline (CID 91078033) is 4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline?
The canonical SMILES for 4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline is CN(C)c1ccc(Sc2cccc(C3=c4ccc([nH]4)=Cc4ccc([nH]4)C(c4cccc(Sc5ccc(N(C)C)cc5)c4)=c4ccc([nH]4)=Cc4ccc3[nH]4)c2)cc1.
What is the InChIKey of 4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline?
The InChIKey is BTPQFCMRJVFGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N6S2/c1-53(2)37-15-19-39(20-16-37)55-41-9-5-7-31(27-41)47-43-23-11-33(49-43)29-35-13-25-45(51-35)48(46-26-14-36(52-46)30-34-12-24-44(47)50-34)32-8-6-10-42(28-32)56-40-21-17-38(18-22-40)54(3)4/h5-30,49-52H,1-4H3.
What are the key properties of 4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline?
4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline has a molecular weight of 767.04 g/mol, XLogP of 7.90, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline is sourced from PubChem (CID 91078033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).