N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine

C49H30N2OS — CID 172508771

IUPACN-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine
SMILESc1ccc(-c2nc3ccc4ccc(N(c5ccccc5)c5ccc6sc7cccc(-c8ccc9c(ccc%10ccccc%109)c8)c7c6c5)cc4c3o2)cc1
InChIInChI=1S/C49H30N2OS/c1-3-11-33(12-4-1)49-50-44-26-22-32-20-23-37(29-42(32)48(44)52-49)51(36-13-5-2-6-14-36)38-24-27-45-43(30-38)47-41(16-9-17-46(47)53-45)35-21-25-40-34(28-35)19-18-31-10-7-8-15-39(31)40/h1-30H
InChIKeyKYZYAQTZGMJBPY-UHFFFAOYSA-N
MW694.86 g/mol
LogP14.46
Rot. Bonds5

About N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine

N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine (PubChem CID 172508771) has the molecular formula C49H30N2OS and a molecular weight of 694.86 g/mol. Its IUPAC name is N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine.

Molecular Properties

Compound NameN-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine
PubChem CID172508771
Molecular FormulaC49H30N2OS
Molecular Weight694.86 g/mol
Exact Mass694.21
IUPAC NameN-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine
SMILESc1ccc(-c2nc3ccc4ccc(N(c5ccccc5)c5ccc6sc7cccc(-c8ccc9c(ccc%10ccccc%109)c8)c7c6c5)cc4c3o2)cc1
InChIInChI=1S/C49H30N2OS/c1-3-11-33(12-4-1)49-50-44-26-22-32-20-23-37(29-42(32)48(44)52-49)51(36-13-5-2-6-14-36)38-24-27-45-43(30-38)47-41(16-9-17-46(47)53-45)35-21-25-40-34(28-35)19-18-31-10-7-8-15-39(31)40/h1-30H
InChIKeyKYZYAQTZGMJBPY-UHFFFAOYSA-N
XLogP14.46
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-dibenzothiophen-1-ylphenyl)-N,2-diphenylbenzo[g][1,3]benzoxazol-7-amine
CID 171410430
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 172508784
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 172508758
N-naphtho[2,1-b][1]benzothiol-10-yl-9-phenanthren-2-yl-N-phenyldibenzofuran-2-amine
CID 172508793
N,N,2-tris(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-amine
CID 155473991
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 162702037
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473862
7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine
CID 171417030
3-dibenzothiophen-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167124820
N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 176785597
N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 174324049
N-(3-phenylphenyl)-N-[3-[2-(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-yl]phenyl]dibenzothiophen-1-amine
CID 171410312

Frequently Asked Questions

What is the IUPAC name of N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine?
The IUPAC name of N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine (CID 172508771) is N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine.
What is the SMILES notation for N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine?
The canonical SMILES for N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine is c1ccc(-c2nc3ccc4ccc(N(c5ccccc5)c5ccc6sc7cccc(-c8ccc9c(ccc%10ccccc%109)c8)c7c6c5)cc4c3o2)cc1.
What is the InChIKey of N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine?
The InChIKey is KYZYAQTZGMJBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2OS/c1-3-11-33(12-4-1)49-50-44-26-22-32-20-23-37(29-42(32)48(44)52-49)51(36-13-5-2-6-14-36)38-24-27-45-43(30-38)47-41(16-9-17-46(47)53-45)35-21-25-40-34(28-35)19-18-31-10-7-8-15-39(31)40/h1-30H.
What are the key properties of N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine?
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine has a molecular weight of 694.86 g/mol, XLogP of 14.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine is sourced from PubChem (CID 172508771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).