N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine

C46H30N2O — CID 170299847

IUPACN-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine
SMILESc1ccc(-c2cccc(N(c3cc4ccccc4c4ccccc34)c3c4c(cc5nc(-c6ccccc6)oc35)Cc3ccccc3-4)c2)cc1
InChIInChI=1S/C46H30N2O/c1-3-14-30(15-4-1)32-20-13-21-36(27-32)48(42-29-34-19-7-9-22-37(34)39-24-11-12-25-40(39)42)44-43-35(26-33-18-8-10-23-38(33)43)28-41-45(44)49-46(47-41)31-16-5-2-6-17-31/h1-25,27-29H,26H2
InChIKeyMCQDAYJTGYAXEB-UHFFFAOYSA-N
MW626.76 g/mol
LogP12.51
Rot. Bonds5

About N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine

N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine (PubChem CID 170299847) has the molecular formula C46H30N2O and a molecular weight of 626.76 g/mol. Its IUPAC name is N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine.

Molecular Properties

Compound NameN-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine
PubChem CID170299847
Molecular FormulaC46H30N2O
Molecular Weight626.76 g/mol
Exact Mass626.24
IUPAC NameN-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine
SMILESc1ccc(-c2cccc(N(c3cc4ccccc4c4ccccc34)c3c4c(cc5nc(-c6ccccc6)oc35)Cc3ccccc3-4)c2)cc1
InChIInChI=1S/C46H30N2O/c1-3-14-30(15-4-1)32-20-13-21-36(27-32)48(42-29-34-19-7-9-22-37(34)39-24-11-12-25-40(39)42)44-43-35(26-33-18-8-10-23-38(33)43)28-41-45(44)49-46(47-41)31-16-5-2-6-17-31/h1-25,27-29H,26H2
InChIKeyMCQDAYJTGYAXEB-UHFFFAOYSA-N
XLogP12.51
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine
CID 167123789
N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine
CID 167128970
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine
CID 167127255
N-phenyl-3-(2-phenyl-1,3-benzoxazol-7-yl)-N-(4-phenylphenyl)aniline
CID 176785674
N-(9H-fluoren-2-yl)-8-(2-phenyl-1,3-benzoxazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-6-amine
CID 171754319
N-(4-naphthalen-1-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-4-amine
CID 167127147
N-(3,5-diphenylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 155303560
5-phenyl-N-(4-phenylnaphthalen-1-yl)-N-(3-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 176631654
N-(4-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 156577401
N-phenyl-N-[4-[3-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine
CID 145256486
N-(3-naphthalen-1-yl-4-phenylphenyl)-N,2-bis(4-phenylphenyl)benzo[g][1,3]benzoxazol-5-amine
CID 170425008
N-[4-(2-naphthalen-2-yl-1,3-benzoxazol-7-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine
CID 176785714

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine?
The IUPAC name of N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine (CID 170299847) is N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine.
What is the SMILES notation for N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine?
The canonical SMILES for N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine is c1ccc(-c2cccc(N(c3cc4ccccc4c4ccccc34)c3c4c(cc5nc(-c6ccccc6)oc35)Cc3ccccc3-4)c2)cc1.
What is the InChIKey of N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine?
The InChIKey is MCQDAYJTGYAXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O/c1-3-14-30(15-4-1)32-20-13-21-36(27-32)48(42-29-34-19-7-9-22-37(34)39-24-11-12-25-40(39)42)44-43-35(26-33-18-8-10-23-38(33)43)28-41-45(44)49-46(47-41)31-16-5-2-6-17-31/h1-25,27-29H,26H2.
What are the key properties of N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine?
N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine has a molecular weight of 626.76 g/mol, XLogP of 12.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine is sourced from PubChem (CID 170299847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).