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

C49H29N3O2S — CID 167124376

IUPACN-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
SMILESc1ccc(-c2nc3ccc4oc5ccc(N(c6cccc7sc8ccccc8c67)c6cccc7c6c6ccccc6n7-c6ccccc6)cc5c4c3o2)cc1
InChIInChI=1S/C49H29N3O2S/c1-3-13-30(14-4-1)49-50-36-26-28-42-47(48(36)54-49)35-29-32(25-27-41(35)53-42)52(40-22-12-24-44-46(40)34-18-8-10-23-43(34)55-44)39-21-11-20-38-45(39)33-17-7-9-19-37(33)51(38)31-15-5-2-6-16-31/h1-29H
InChIKeyXTSIZNSMOAKUKE-UHFFFAOYSA-N
MW723.86 g/mol
LogP14.33
Rot. Bonds5

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

N-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine (PubChem CID 167124376) has the molecular formula C49H29N3O2S and a molecular weight of 723.86 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine.

Molecular Properties

Compound NameN-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
PubChem CID167124376
Molecular FormulaC49H29N3O2S
Molecular Weight723.86 g/mol
Exact Mass723.20
IUPAC NameN-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
SMILESc1ccc(-c2nc3ccc4oc5ccc(N(c6cccc7sc8ccccc8c67)c6cccc7c6c6ccccc6n7-c6ccccc6)cc5c4c3o2)cc1
InChIInChI=1S/C49H29N3O2S/c1-3-13-30(14-4-1)49-50-36-26-28-42-47(48(36)54-49)35-29-32(25-27-41(35)53-42)52(40-22-12-24-44-46(40)34-18-8-10-23-43(34)55-44)39-21-11-20-38-45(39)33-17-7-9-19-37(33)51(38)31-15-5-2-6-16-31/h1-29H
InChIKeyXTSIZNSMOAKUKE-UHFFFAOYSA-N
XLogP14.33
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.86
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-dibenzothiophen-2-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-7-amine
CID 170395912
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-4-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167123428
N-dibenzothiophen-3-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-f][1,3]benzoxazol-6-amine
CID 167130023
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
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-1-yl-2-phenyl-N-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-e][1,3]benzoxazol-5-amine
CID 167125022
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-N-naphtho[2,1-b][1]benzothiol-2-yl-9-phenylcarbazol-4-amine
CID 170041410
N-dibenzothiophen-1-yl-9-phenyl-N-(9-phenylcarbazol-4-yl)carbazol-2-amine
CID 170286393
N-dibenzothiophen-4-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167123316

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine?
The IUPAC name of N-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine (CID 167124376) is N-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine.
What is the SMILES notation for N-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine?
The canonical SMILES for N-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine is c1ccc(-c2nc3ccc4oc5ccc(N(c6cccc7sc8ccccc8c67)c6cccc7c6c6ccccc6n7-c6ccccc6)cc5c4c3o2)cc1.
What is the InChIKey of N-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine?
The InChIKey is XTSIZNSMOAKUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O2S/c1-3-13-30(14-4-1)49-50-36-26-28-42-47(48(36)54-49)35-29-32(25-27-41(35)53-42)52(40-22-12-24-44-46(40)34-18-8-10-23-43(34)55-44)39-21-11-20-38-45(39)33-17-7-9-19-37(33)51(38)31-15-5-2-6-16-31/h1-29H.
What are the key properties of N-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine?
N-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine has a molecular weight of 723.86 g/mol, XLogP of 14.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-1-yl-2-phenyl-N-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine is sourced from PubChem (CID 167124376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).