N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine

C45H33FN2O — CID 126681161

IUPACN-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine
SMILESCC1(C)c2ccccc2Oc2cc(N(c3ccc(F)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)ccc21
InChIInChI=1S/C45H33FN2O/c1-45(2)39-13-7-9-15-43(39)49-44-29-36(25-26-40(44)45)47(35-23-19-32(46)20-24-35)34-21-16-30(17-22-34)31-18-27-42-38(28-31)37-12-6-8-14-41(37)48(42)33-10-4-3-5-11-33/h3-29H,1-2H3
InChIKeyHLSOQIPLRHCKDO-UHFFFAOYSA-N
MW636.77 g/mol
LogP12.49
Rot. Bonds5

About N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine

N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine (PubChem CID 126681161) has the molecular formula C45H33FN2O and a molecular weight of 636.77 g/mol. Its IUPAC name is N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine
PubChem CID126681161
Molecular FormulaC45H33FN2O
Molecular Weight636.77 g/mol
Exact Mass636.26
IUPAC NameN-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine
SMILESCC1(C)c2ccccc2Oc2cc(N(c3ccc(F)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)ccc21
InChIInChI=1S/C45H33FN2O/c1-45(2)39-13-7-9-15-43(39)49-44-29-36(25-26-40(44)45)47(35-23-19-32(46)20-24-35)34-21-16-30(17-22-34)31-18-27-42-38(28-31)37-12-6-8-14-41(37)48(42)33-10-4-3-5-11-33/h3-29H,1-2H3
InChIKeyHLSOQIPLRHCKDO-UHFFFAOYSA-N
XLogP12.49
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.77
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine?
The IUPAC name of N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine (CID 126681161) is N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine.
What is the SMILES notation for N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine?
The canonical SMILES for N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine is CC1(C)c2ccccc2Oc2cc(N(c3ccc(F)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)ccc21.
What is the InChIKey of N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine?
The InChIKey is HLSOQIPLRHCKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33FN2O/c1-45(2)39-13-7-9-15-43(39)49-44-29-36(25-26-40(44)45)47(35-23-19-32(46)20-24-35)34-21-16-30(17-22-34)31-18-27-42-38(28-31)37-12-6-8-14-41(37)48(42)33-10-4-3-5-11-33/h3-29H,1-2H3.
What are the key properties of N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine?
N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine has a molecular weight of 636.77 g/mol, XLogP of 12.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]xanthen-3-amine is sourced from PubChem (CID 126681161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).