N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine

C51H32N2OS — CID 167128572

IUPACN-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4c5sc(-c6ccccc6)nc5cc5oc6ccccc6c45)cc3)c3ccc4c(ccc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C51H32N2OS/c1-3-11-33(12-4-1)34-21-25-39(26-22-34)53(41-29-30-43-38(31-41)20-19-35-13-7-8-16-42(35)43)40-27-23-36(24-28-40)48-49-44-17-9-10-18-46(44)54-47(49)32-45-50(48)55-51(52-45)37-14-5-2-6-15-37/h1-32H
InChIKeyRQOJIGMAXZLRGL-UHFFFAOYSA-N
MW720.90 g/mol
LogP14.97
Rot. Bonds6

About N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine

N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine (PubChem CID 167128572) has the molecular formula C51H32N2OS and a molecular weight of 720.90 g/mol. Its IUPAC name is N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine.

Molecular Properties

Compound NameN-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
PubChem CID167128572
Molecular FormulaC51H32N2OS
Molecular Weight720.90 g/mol
Exact Mass720.22
IUPAC NameN-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4c5sc(-c6ccccc6)nc5cc5oc6ccccc6c45)cc3)c3ccc4c(ccc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C51H32N2OS/c1-3-11-33(12-4-1)34-21-25-39(26-22-34)53(41-29-30-43-38(31-41)20-19-35-13-7-8-16-42(35)43)40-27-23-36(24-28-40)48-49-44-17-9-10-18-46(44)54-47(49)32-45-50(48)55-51(52-45)37-14-5-2-6-15-37/h1-32H
InChIKeyRQOJIGMAXZLRGL-UHFFFAOYSA-N
XLogP14.97
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 514.97
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

4-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 167128431
4-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167129015
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzothiazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 163531412
4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167127665
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 167128627
2-naphthalen-2-yl-4-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167130165
2-naphthalen-2-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167129012
N-(4-naphthalen-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-8-amine
CID 167124499
3-naphthalen-2-yl-4-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline
CID 167128162
N,N-di(dibenzofuran-3-yl)-2-phenylnaphtho[1,2-g][1,3]benzothiazol-11-amine
CID 174294595
N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine
CID 163628457
N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 176821352

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?
The IUPAC name of N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine (CID 167128572) is N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine.
What is the SMILES notation for N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?
The canonical SMILES for N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4c5sc(-c6ccccc6)nc5cc5oc6ccccc6c45)cc3)c3ccc4c(ccc5ccccc54)c3)cc2)cc1.
What is the InChIKey of N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?
The InChIKey is RQOJIGMAXZLRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2OS/c1-3-11-33(12-4-1)34-21-25-39(26-22-34)53(41-29-30-43-38(31-41)20-19-35-13-7-8-16-42(35)43)40-27-23-36(24-28-40)48-49-44-17-9-10-18-46(44)54-47(49)32-45-50(48)55-51(52-45)37-14-5-2-6-15-37/h1-32H.
What are the key properties of N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?
N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine has a molecular weight of 720.90 g/mol, XLogP of 14.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine is sourced from PubChem (CID 167128572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).