N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine

C37H36N2O — CID 144542670

IUPACN-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine
SMILESC=C/C=C(C(\C)=C/C)/c1c2cc/c(=N\c3c(C)cccc3C)cc-2oc2cc(Nc3c(C)cccc3C)ccc12
InChIInChI=1S/C37H36N2O/c1-8-12-30(23(3)9-2)35-31-19-17-28(38-36-24(4)13-10-14-25(36)5)21-33(31)40-34-22-29(18-20-32(34)35)39-37-26(6)15-11-16-27(37)7/h8-22,38H,1H2,2-7H3/b23-9-,30-12+,39-29+
InChIKeyHILOCECFTPFURT-PUOBDSIVSA-N
MW524.71 g/mol
LogP10.28
Rot. Bonds6

About N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine

N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine (PubChem CID 144542670) has the molecular formula C37H36N2O and a molecular weight of 524.71 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine
PubChem CID144542670
Molecular FormulaC37H36N2O
Molecular Weight524.71 g/mol
Exact Mass524.28
IUPAC NameN-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine
SMILESC=C/C=C(C(\C)=C/C)/c1c2cc/c(=N\c3c(C)cccc3C)cc-2oc2cc(Nc3c(C)cccc3C)ccc12
InChIInChI=1S/C37H36N2O/c1-8-12-30(23(3)9-2)35-31-19-17-28(38-36-24(4)13-10-14-25(36)5)21-33(31)40-34-22-29(18-20-32(34)35)39-37-26(6)15-11-16-27(37)7/h8-22,38H,1H2,2-7H3/b23-9-,30-12+,39-29+
InChIKeyHILOCECFTPFURT-PUOBDSIVSA-N
XLogP10.28
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
(4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 163567206
[3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate
CID 139469773
methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate
CID 122683304
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
(2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid
CID 134533555
3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
CID 130193469
2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
CID 140877198
sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 23693576
9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine
CID 142297492
[6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140765392
2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine?
The IUPAC name of N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine (CID 144542670) is N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine.
What is the SMILES notation for N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine?
The canonical SMILES for N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine is C=C/C=C(C(\C)=C/C)/c1c2cc/c(=N\c3c(C)cccc3C)cc-2oc2cc(Nc3c(C)cccc3C)ccc12.
What is the InChIKey of N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine?
The InChIKey is HILOCECFTPFURT-PUOBDSIVSA-N. The full InChI is InChI=1S/C37H36N2O/c1-8-12-30(23(3)9-2)35-31-19-17-28(38-36-24(4)13-10-14-25(36)5)21-33(31)40-34-22-29(18-20-32(34)35)39-37-26(6)15-11-16-27(37)7/h8-22,38H,1H2,2-7H3/b23-9-,30-12+,39-29+.
What are the key properties of N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine?
N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine has a molecular weight of 524.71 g/mol, XLogP of 10.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine is sourced from PubChem (CID 144542670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).