9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine

C50H37N3O — CID 126681167

IUPAC9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine
SMILESCC1(C)c2ccccc2Oc2cc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc(-c4ccccn4)cc3)ccc21
InChIInChI=1S/C50H37N3O/c1-50(2)43-15-7-9-18-48(43)54-49-33-40(28-29-44(49)50)52(39-26-21-35(22-27-39)45-16-10-11-31-51-45)38-24-19-34(20-25-38)36-23-30-47-42(32-36)41-14-6-8-17-46(41)53(47)37-12-4-3-5-13-37/h3-33H,1-2H3
InChIKeyUWLYVLJHXPBBLR-UHFFFAOYSA-N
MW695.87 g/mol
LogP13.41
Rot. Bonds6

About 9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine

9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine (PubChem CID 126681167) has the molecular formula C50H37N3O and a molecular weight of 695.87 g/mol. Its IUPAC name is 9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine
PubChem CID126681167
Molecular FormulaC50H37N3O
Molecular Weight695.87 g/mol
Exact Mass695.29
IUPAC Name9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine
SMILESCC1(C)c2ccccc2Oc2cc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc(-c4ccccn4)cc3)ccc21
InChIInChI=1S/C50H37N3O/c1-50(2)43-15-7-9-18-48(43)54-49-33-40(28-29-44(49)50)52(39-26-21-35(22-27-39)45-16-10-11-31-51-45)38-24-19-34(20-25-38)36-23-30-47-42(32-36)41-14-6-8-17-46(41)53(47)37-12-4-3-5-13-37/h3-33H,1-2H3
InChIKeyUWLYVLJHXPBBLR-UHFFFAOYSA-N
XLogP13.41
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine?
The IUPAC name of 9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine (CID 126681167) is 9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine.
What is the SMILES notation for 9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine?
The canonical SMILES for 9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine is CC1(C)c2ccccc2Oc2cc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc(-c4ccccn4)cc3)ccc21.
What is the InChIKey of 9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine?
The InChIKey is UWLYVLJHXPBBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N3O/c1-50(2)43-15-7-9-18-48(43)54-49-33-40(28-29-44(49)50)52(39-26-21-35(22-27-39)45-16-10-11-31-51-45)38-24-19-34(20-25-38)36-23-30-47-42(32-36)41-14-6-8-17-46(41)53(47)37-12-4-3-5-13-37/h3-33H,1-2H3.
What are the key properties of 9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine?
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine has a molecular weight of 695.87 g/mol, XLogP of 13.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)xanthen-3-amine is sourced from PubChem (CID 126681167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).