N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine

C48H34N2O — CID 129300996

IUPACN-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine
SMILESC1=CC(c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc4c(c3)oc3ccccc34)cc2)=CCC1
InChIInChI=1S/C48H34N2O/c1-3-11-33(12-4-1)34-19-24-38(25-20-34)49(40-28-29-43-42-16-8-10-18-47(42)51-48(43)32-40)39-26-21-35(22-27-39)36-23-30-46-44(31-36)41-15-7-9-17-45(41)50(46)37-13-5-2-6-14-37/h2-3,5-32H,1,4H2
InChIKeyJXGFBCLHVQGAEW-UHFFFAOYSA-N
MW654.81 g/mol
LogP13.55
Rot. Bonds6

About N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine

N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine (PubChem CID 129300996) has the molecular formula C48H34N2O and a molecular weight of 654.81 g/mol. Its IUPAC name is N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine
PubChem CID129300996
Molecular FormulaC48H34N2O
Molecular Weight654.81 g/mol
Exact Mass654.27
IUPAC NameN-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine
SMILESC1=CC(c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc4c(c3)oc3ccccc34)cc2)=CCC1
InChIInChI=1S/C48H34N2O/c1-3-11-33(12-4-1)34-19-24-38(25-20-34)49(40-28-29-43-42-16-8-10-18-47(42)51-48(43)32-40)39-26-21-35(22-27-39)36-23-30-46-44(31-36)41-15-7-9-17-45(41)50(46)37-13-5-2-6-14-37/h2-3,5-32H,1,4H2
InChIKeyJXGFBCLHVQGAEW-UHFFFAOYSA-N
XLogP13.55
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine?
The IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine (CID 129300996) is N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine is C1=CC(c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc4c(c3)oc3ccccc34)cc2)=CCC1.
What is the InChIKey of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine?
The InChIKey is JXGFBCLHVQGAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2O/c1-3-11-33(12-4-1)34-19-24-38(25-20-34)49(40-28-29-43-42-16-8-10-18-47(42)51-48(43)32-40)39-26-21-35(22-27-39)36-23-30-46-44(31-36)41-15-7-9-17-45(41)50(46)37-13-5-2-6-14-37/h2-3,5-32H,1,4H2.
What are the key properties of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine?
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine has a molecular weight of 654.81 g/mol, XLogP of 13.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 129300996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).