2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine

C46H33N3O — CID 129194522

IUPAC2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine
SMILESC=Cc1ccc(Nc2ccc3oc4cc(N(c5ccc(C=C)cc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4c3c2)cc1
InChIInChI=1S/C46H33N3O/c1-3-31-14-18-33(19-15-31)47-34-20-27-45-42(28-34)40-25-23-38(30-46(40)50-45)48(36-21-16-32(4-2)17-22-36)37-24-26-44-41(29-37)39-12-8-9-13-43(39)49(44)35-10-6-5-7-11-35/h3-30,47H,1-2H2
InChIKeyDVCDDARFDYAWGP-UHFFFAOYSA-N
MW643.79 g/mol
LogP13.18
Rot. Bonds8

About 2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine

2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine (PubChem CID 129194522) has the molecular formula C46H33N3O and a molecular weight of 643.79 g/mol. Its IUPAC name is 2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine
PubChem CID129194522
Molecular FormulaC46H33N3O
Molecular Weight643.79 g/mol
Exact Mass643.26
IUPAC Name2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine
SMILESC=Cc1ccc(Nc2ccc3oc4cc(N(c5ccc(C=C)cc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4c3c2)cc1
InChIInChI=1S/C46H33N3O/c1-3-31-14-18-33(19-15-31)47-34-20-27-45-42(28-34)40-25-23-38(30-46(40)50-45)48(36-21-16-32(4-2)17-22-36)37-24-26-44-41(29-37)39-12-8-9-13-43(39)49(44)35-10-6-5-7-11-35/h3-30,47H,1-2H2
InChIKeyDVCDDARFDYAWGP-UHFFFAOYSA-N
XLogP13.18
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine (CID 129194522) is 2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine is C=Cc1ccc(Nc2ccc3oc4cc(N(c5ccc(C=C)cc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4c3c2)cc1.
What is the InChIKey of 2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine?
The InChIKey is DVCDDARFDYAWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3O/c1-3-31-14-18-33(19-15-31)47-34-20-27-45-42(28-34)40-25-23-38(30-46(40)50-45)48(36-21-16-32(4-2)17-22-36)37-24-26-44-41(29-37)39-12-8-9-13-43(39)49(44)35-10-6-5-7-11-35/h3-30,47H,1-2H2.
What are the key properties of 2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine?
2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine has a molecular weight of 643.79 g/mol, XLogP of 13.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(4-ethenylphenyl)-7-N-(9-phenylcarbazol-3-yl)dibenzofuran-2,7-diamine is sourced from PubChem (CID 129194522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).