N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine

C47H32N2OS — CID 170424579

IUPACN-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6c(c5c4)NC(c4ccccc4)O6)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C47H32N2OS/c1-3-9-31(10-4-1)32-17-22-37(23-18-32)49(39-26-28-45-42(30-39)40-13-7-8-14-44(40)51-45)38-24-19-33(20-25-38)36-16-15-34-21-27-43-46(41(34)29-36)48-47(50-43)35-11-5-2-6-12-35/h1-30,47-48H
InChIKeyVDZNOBXORXDGAI-UHFFFAOYSA-N
MW672.85 g/mol
LogP13.51
Rot. Bonds6

About N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine

N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 170424579) has the molecular formula C47H32N2OS and a molecular weight of 672.85 g/mol. Its IUPAC name is N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
PubChem CID170424579
Molecular FormulaC47H32N2OS
Molecular Weight672.85 g/mol
Exact Mass672.22
IUPAC NameN-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6c(c5c4)NC(c4ccccc4)O6)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C47H32N2OS/c1-3-9-31(10-4-1)32-17-22-37(23-18-32)49(39-26-28-45-42(30-39)40-13-7-8-14-44(40)51-45)38-24-19-33(20-25-38)36-16-15-34-21-27-43-46(41(34)29-36)48-47(50-43)35-11-5-2-6-12-35/h1-30,47-48H
InChIKeyVDZNOBXORXDGAI-UHFFFAOYSA-N
XLogP13.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.85
LogP ≤ 513.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine
CID 174319615
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N-naphthalen-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 118405870

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine (CID 170424579) is N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6c(c5c4)NC(c4ccccc4)O6)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1.
What is the InChIKey of N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is VDZNOBXORXDGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2OS/c1-3-9-31(10-4-1)32-17-22-37(23-18-32)49(39-26-28-45-42(30-39)40-13-7-8-14-44(40)51-45)38-24-19-33(20-25-38)36-16-15-34-21-27-43-46(41(34)29-36)48-47(50-43)35-11-5-2-6-12-35/h1-30,47-48H.
What are the key properties of N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 672.85 g/mol, XLogP of 13.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 170424579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).