7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine

C51H31F2N3OS — CID 170266865

IUPAC7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine
SMILESFc1ccc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2ccc3c(ccc4cc(N(c5ccc(F)cc5)c5ccc6sc7ccccc7c6c5)ccc43)c2)cc1
InChIInChI=1S/C51H31F2N3OS/c52-35-13-19-38(20-14-35)55(37-17-11-32(12-18-37)51-54-47-6-2-3-7-48(47)57-51)40-23-26-43-33(29-40)9-10-34-30-41(24-27-44(34)43)56(39-21-15-36(53)16-22-39)42-25-28-50-46(31-42)45-5-1-4-8-49(45)58-50/h1-31H
InChIKeyKTLWXPPGSLXEPZ-UHFFFAOYSA-N
MW771.89 g/mol
LogP15.39
Rot. Bonds7

About 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine

7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine (PubChem CID 170266865) has the molecular formula C51H31F2N3OS and a molecular weight of 771.89 g/mol. Its IUPAC name is 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine.

Molecular Properties

Compound Name7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine
PubChem CID170266865
Molecular FormulaC51H31F2N3OS
Molecular Weight771.89 g/mol
Exact Mass771.22
IUPAC Name7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine
SMILESFc1ccc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2ccc3c(ccc4cc(N(c5ccc(F)cc5)c5ccc6sc7ccccc7c6c5)ccc43)c2)cc1
InChIInChI=1S/C51H31F2N3OS/c52-35-13-19-38(20-14-35)55(37-17-11-32(12-18-37)51-54-47-6-2-3-7-48(47)57-51)40-23-26-43-33(29-40)9-10-34-30-41(24-27-44(34)43)56(39-21-15-36(53)16-22-39)42-25-28-50-46(31-42)45-5-1-4-8-49(45)58-50/h1-31H
InChIKeyKTLWXPPGSLXEPZ-UHFFFAOYSA-N
XLogP15.39
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.89
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine?
The IUPAC name of 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine (CID 170266865) is 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine.
What is the SMILES notation for 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine?
The canonical SMILES for 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine is Fc1ccc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2ccc3c(ccc4cc(N(c5ccc(F)cc5)c5ccc6sc7ccccc7c6c5)ccc43)c2)cc1.
What is the InChIKey of 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine?
The InChIKey is KTLWXPPGSLXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31F2N3OS/c52-35-13-19-38(20-14-35)55(37-17-11-32(12-18-37)51-54-47-6-2-3-7-48(47)57-51)40-23-26-43-33(29-40)9-10-34-30-41(24-27-44(34)43)56(39-21-15-36(53)16-22-39)42-25-28-50-46(31-42)45-5-1-4-8-49(45)58-50/h1-31H.
What are the key properties of 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine?
7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine has a molecular weight of 771.89 g/mol, XLogP of 15.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzothiophen-2-yl-2-N,7-N-bis(4-fluorophenyl)phenanthrene-2,7-diamine is sourced from PubChem (CID 170266865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).