[4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol

C52H50N4O3S — CID 18723994

IUPAC[4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol
SMILESC=c1ccc2c(c1)Oc1cc(N)ccc1C=2c1c(C)c(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)c(Sc2ccc(C(O)O)cc2)c1-c1ccc(N(C)C)cc1
InChIInChI=1S/C52H50N4O3S/c1-31-9-27-42-44(29-31)59-45-30-37(53)18-28-43(45)50(42)47-32(2)46(33-10-19-38(20-11-33)54(3)4)48(34-12-21-39(22-13-34)55(5)6)51(60-41-25-16-36(17-26-41)52(57)58)49(47)35-14-23-40(24-15-35)56(7)8/h9-30,52,57-58H,1,53H2,2-8H3
InChIKeyJYTHOTJXMDTIMT-UHFFFAOYSA-N
MW811.06 g/mol
LogP9.67
Rot. Bonds10

About [4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol

[4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol (PubChem CID 18723994) has the molecular formula C52H50N4O3S and a molecular weight of 811.06 g/mol. Its IUPAC name is [4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol.

Molecular Properties

Compound Name[4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol
PubChem CID18723994
Molecular FormulaC52H50N4O3S
Molecular Weight811.06 g/mol
Exact Mass810.36
IUPAC Name[4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol
SMILESC=c1ccc2c(c1)Oc1cc(N)ccc1C=2c1c(C)c(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)c(Sc2ccc(C(O)O)cc2)c1-c1ccc(N(C)C)cc1
InChIInChI=1S/C52H50N4O3S/c1-31-9-27-42-44(29-31)59-45-30-37(53)18-28-43(45)50(42)47-32(2)46(33-10-19-38(20-11-33)54(3)4)48(34-12-21-39(22-13-34)55(5)6)51(60-41-25-16-36(17-26-41)52(57)58)49(47)35-14-23-40(24-15-35)56(7)8/h9-30,52,57-58H,1,53H2,2-8H3
InChIKeyJYTHOTJXMDTIMT-UHFFFAOYSA-N
XLogP9.67
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.06
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol?
The IUPAC name of [4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol (CID 18723994) is [4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol.
What is the SMILES notation for [4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol?
The canonical SMILES for [4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol is C=c1ccc2c(c1)Oc1cc(N)ccc1C=2c1c(C)c(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)c(Sc2ccc(C(O)O)cc2)c1-c1ccc(N(C)C)cc1.
What is the InChIKey of [4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol?
The InChIKey is JYTHOTJXMDTIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N4O3S/c1-31-9-27-42-44(29-31)59-45-30-37(53)18-28-43(45)50(42)47-32(2)46(33-10-19-38(20-11-33)54(3)4)48(34-12-21-39(22-13-34)55(5)6)51(60-41-25-16-36(17-26-41)52(57)58)49(47)35-14-23-40(24-15-35)56(7)8/h9-30,52,57-58H,1,53H2,2-8H3.
What are the key properties of [4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol?
[4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol has a molecular weight of 811.06 g/mol, XLogP of 9.67, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-amino-6-methylidenexanthen-9-yl)-2,5,6-tris[4-(dimethylamino)phenyl]-4-methylphenyl]sulfanylphenyl]methanediol is sourced from PubChem (CID 18723994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).