N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine

C33H25NO3 — CID 12535327

IUPACN-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine
SMILESCOc1ccc(NC2c3ccccc3Oc3ccccc32)c(C2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C33H25NO3/c1-35-21-18-19-27(34-33-24-12-4-8-16-30(24)37-31-17-9-5-13-25(31)33)26(20-21)32-22-10-2-6-14-28(22)36-29-15-7-3-11-23(29)32/h2-20,32-34H,1H3
InChIKeyNHTDWLWYANPDIP-UHFFFAOYSA-N
MW483.57 g/mol
LogP8.29
Rot. Bonds4

About N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine

N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine (PubChem CID 12535327) has the molecular formula C33H25NO3 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine.

Molecular Properties

Compound NameN-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine
PubChem CID12535327
Molecular FormulaC33H25NO3
Molecular Weight483.57 g/mol
Exact Mass483.18
IUPAC NameN-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine
SMILESCOc1ccc(NC2c3ccccc3Oc3ccccc32)c(C2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C33H25NO3/c1-35-21-18-19-27(34-33-24-12-4-8-16-30(24)37-31-17-9-5-13-25(31)33)26(20-21)32-22-10-2-6-14-28(22)36-29-15-7-3-11-23(29)32/h2-20,32-34H,1H3
InChIKeyNHTDWLWYANPDIP-UHFFFAOYSA-N
XLogP8.29
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine
CID 146018624
3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
CID 86019296
(2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium
CID 102414096
N-(3-methoxy-9H-xanthen-9-yl)-4-methylbenzenesulfonamide
CID 102105075
2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione
CID 51402928
N-[(2-methylpropan-2-yl)oxy]-9H-xanthen-9-amine
CID 82720579
(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione
CID 10614452
methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670
3-(3-methoxyphenyl)-N-(9H-xanthen-9-yl)propanamide
CID 56547257
9H-fluoren-9-ylmethyl acetate;2-methoxy-9-methyl-9H-xanthene
CID 91286921
12-(2,4-dimethoxyphenyl)-9-methoxy-12H-benzo[a]xanthene
CID 45258152
2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile
CID 81296353

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine?
The IUPAC name of N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine (CID 12535327) is N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine.
What is the SMILES notation for N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine?
The canonical SMILES for N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine is COc1ccc(NC2c3ccccc3Oc3ccccc32)c(C2c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine?
The InChIKey is NHTDWLWYANPDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25NO3/c1-35-21-18-19-27(34-33-24-12-4-8-16-30(24)37-31-17-9-5-13-25(31)33)26(20-21)32-22-10-2-6-14-28(22)36-29-15-7-3-11-23(29)32/h2-20,32-34H,1H3.
What are the key properties of N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine?
N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine has a molecular weight of 483.57 g/mol, XLogP of 8.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine is sourced from PubChem (CID 12535327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).