N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine

C50H31N3O2 — CID 164939222

IUPACN-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
SMILESc1ccc(-c2nc3ccc(N(c4ccc5cc(-c6ccc7ccc8ccccc8c7c6)ccc5c4)c4ccc5nc(-c6ccccc6)oc5c4)cc3o2)cc1
InChIInChI=1S/C50H31N3O2/c1-3-10-34(11-4-1)49-51-45-25-23-41(30-47(45)54-49)53(42-24-26-46-48(31-42)55-50(52-46)35-12-5-2-6-13-35)40-22-21-37-27-36(19-20-38(37)28-40)39-18-17-33-16-15-32-9-7-8-14-43(32)44(33)29-39/h1-31H
InChIKeyPVDMDHXTWUCUQG-UHFFFAOYSA-N
MW705.82 g/mol
LogP13.90
Rot. Bonds6

About N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine

N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine (PubChem CID 164939222) has the molecular formula C50H31N3O2 and a molecular weight of 705.82 g/mol. Its IUPAC name is N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound NameN-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
PubChem CID164939222
Molecular FormulaC50H31N3O2
Molecular Weight705.82 g/mol
Exact Mass705.24
IUPAC NameN-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
SMILESc1ccc(-c2nc3ccc(N(c4ccc5cc(-c6ccc7ccc8ccccc8c7c6)ccc5c4)c4ccc5nc(-c6ccccc6)oc5c4)cc3o2)cc1
InChIInChI=1S/C50H31N3O2/c1-3-10-34(11-4-1)49-51-45-25-23-41(30-47(45)54-49)53(42-24-26-46-48(31-42)55-50(52-46)35-12-5-2-6-13-35)40-22-21-37-27-36(19-20-38(37)28-40)39-18-17-33-16-15-32-9-7-8-14-43(32)44(33)29-39/h1-31H
InChIKeyPVDMDHXTWUCUQG-UHFFFAOYSA-N
XLogP13.90
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.82
LogP ≤ 513.90
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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Related Compounds

6-naphthalen-2-yl-N,N-bis(4-naphtho[2,1-f][1,3]benzoxazol-9-ylphenyl)naphthalen-2-amine
CID 164939320
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 155473984
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[4-(2-phenyl-1,3-benzoxazol-5-yl)phenyl]-1,3-benzoxazol-6-amine
CID 163575240
N,N-bis[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]dibenzofuran-3-amine
CID 170716713
N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167127159
N-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-1-ylanilino]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-1-amine;N-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-2-ylanilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine;4-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-[4-(N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 159976801
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]naphthalen-2-amine
CID 167128270
N-(4-naphthalen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631252
N-[4-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167123128
3-naphthalen-2-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167130080

Frequently Asked Questions

What is the IUPAC name of N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine?
The IUPAC name of N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine (CID 164939222) is N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine?
The canonical SMILES for N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine is c1ccc(-c2nc3ccc(N(c4ccc5cc(-c6ccc7ccc8ccccc8c7c6)ccc5c4)c4ccc5nc(-c6ccccc6)oc5c4)cc3o2)cc1.
What is the InChIKey of N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine?
The InChIKey is PVDMDHXTWUCUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3O2/c1-3-10-34(11-4-1)49-51-45-25-23-41(30-47(45)54-49)53(42-24-26-46-48(31-42)55-50(52-46)35-12-5-2-6-13-35)40-22-21-37-27-36(19-20-38(37)28-40)39-18-17-33-16-15-32-9-7-8-14-43(32)44(33)29-39/h1-31H.
What are the key properties of N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine?
N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine has a molecular weight of 705.82 g/mol, XLogP of 13.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 164939222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).