[2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol

C35H40N2O2 — CID 139615996

IUPAC[2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C2c1ccccc1CO
InChIInChI=1S/C35H40N2O2/c1-4-6-19-37(20-7-5-2)28-17-18-30-34(22-28)39-33-21-25(3)32(36-27-14-9-8-10-15-27)23-31(33)35(30)29-16-12-11-13-26(29)24-38/h8-18,21-23,35-36,38H,4-7,19-20,24H2,1-3H3
InChIKeyIMTYEERGWJDKSW-UHFFFAOYSA-N
MW520.72 g/mol
LogP8.92
Rot. Bonds11

About [2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol

[2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol (PubChem CID 139615996) has the molecular formula C35H40N2O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is [2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol
PubChem CID139615996
Molecular FormulaC35H40N2O2
Molecular Weight520.72 g/mol
Exact Mass520.31
IUPAC Name[2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C2c1ccccc1CO
InChIInChI=1S/C35H40N2O2/c1-4-6-19-37(20-7-5-2)28-17-18-30-34(22-28)39-33-21-25(3)32(36-27-14-9-8-10-15-27)23-31(33)35(30)29-16-12-11-13-26(29)24-38/h8-18,21-23,35-36,38H,4-7,19-20,24H2,1-3H3
InChIKeyIMTYEERGWJDKSW-UHFFFAOYSA-N
XLogP8.92
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol?
The IUPAC name of [2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol (CID 139615996) is [2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol.
What is the SMILES notation for [2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol?
The canonical SMILES for [2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol is CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C2c1ccccc1CO.
What is the InChIKey of [2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol?
The InChIKey is IMTYEERGWJDKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O2/c1-4-6-19-37(20-7-5-2)28-17-18-30-34(22-28)39-33-21-25(3)32(36-27-14-9-8-10-15-27)23-31(33)35(30)29-16-12-11-13-26(29)24-38/h8-18,21-23,35-36,38H,4-7,19-20,24H2,1-3H3.
What are the key properties of [2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol?
[2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol has a molecular weight of 520.72 g/mol, XLogP of 8.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol is sourced from PubChem (CID 139615996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).