2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine

C49H31N3O2 — CID 167123428

IUPAC2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)oc3ccc5nc(-c6ccccc6)oc5c34)c3cccc4c3c3ccccc3n4-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H31N3O2/c1-4-13-32(14-5-1)33-23-25-36(26-24-33)51(42-21-12-22-43-46(42)38-19-10-11-20-41(38)52(43)35-17-8-3-9-18-35)37-27-28-39-45(31-37)53-44-30-29-40-48(47(39)44)54-49(50-40)34-15-6-2-7-16-34/h1-31H
InChIKeyPTTDWOLFDKRDBX-UHFFFAOYSA-N
MW693.81 g/mol
LogP13.63
Rot. Bonds6

About 2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine

2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine (PubChem CID 167123428) has the molecular formula C49H31N3O2 and a molecular weight of 693.81 g/mol. Its IUPAC name is 2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine.

Molecular Properties

Compound Name2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
PubChem CID167123428
Molecular FormulaC49H31N3O2
Molecular Weight693.81 g/mol
Exact Mass693.24
IUPAC Name2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)oc3ccc5nc(-c6ccccc6)oc5c34)c3cccc4c3c3ccccc3n4-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H31N3O2/c1-4-13-32(14-5-1)33-23-25-36(26-24-33)51(42-21-12-22-43-46(42)38-19-10-11-20-41(38)52(43)35-17-8-3-9-18-35)37-27-28-39-45(31-37)53-44-30-29-40-48(47(39)44)54-49(50-40)34-15-6-2-7-16-34/h1-31H
InChIKeyPTTDWOLFDKRDBX-UHFFFAOYSA-N
XLogP13.63
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.81
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167124431
2-phenyl-N-(9-phenylcarbazol-3-yl)-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167125257
N-dibenzofuran-1-yl-2-phenyl-N-(9-phenylcarbazol-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167125219
N-dibenzofuran-3-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-f][1,3]benzoxazol-7-amine
CID 167128284
N-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167124376
N-dibenzofuran-1-yl-2-phenyl-N-[4-(2-phenylphenyl)phenyl]-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167124589
2-phenyl-N-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167123993
N-dibenzofuran-4-yl-2-phenyl-N-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167124467
N-dibenzothiophen-2-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-7-amine
CID 170395912
9-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine
CID 167124844
N-dibenzothiophen-3-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-f][1,3]benzoxazol-6-amine
CID 167130023
N-dibenzofuran-1-yl-2-phenyl-N-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167128330

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine?
The IUPAC name of 2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine (CID 167123428) is 2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine.
What is the SMILES notation for 2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine?
The canonical SMILES for 2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)oc3ccc5nc(-c6ccccc6)oc5c34)c3cccc4c3c3ccccc3n4-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine?
The InChIKey is PTTDWOLFDKRDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O2/c1-4-13-32(14-5-1)33-23-25-36(26-24-33)51(42-21-12-22-43-46(42)38-19-10-11-20-41(38)52(43)35-17-8-3-9-18-35)37-27-28-39-45(31-37)53-44-30-29-40-48(47(39)44)54-49(50-40)34-15-6-2-7-16-34/h1-31H.
What are the key properties of 2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine?
2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine has a molecular weight of 693.81 g/mol, XLogP of 13.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine is sourced from PubChem (CID 167123428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).