1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine

C46H34N2O — CID 163717057

IUPAC1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine
SMILESCN1c2c(ccc3ccc4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4c23)OC1c1ccccc1
InChIInChI=1S/C46H34N2O/c1-47-45-43(49-46(47)38-15-9-4-10-16-38)30-24-37-18-17-36-23-29-41(31-42(36)44(37)45)48(39-25-19-34(20-26-39)32-11-5-2-6-12-32)40-27-21-35(22-28-40)33-13-7-3-8-14-33/h2-31,46H,1H3
InChIKeyKOGWTZQWVGILRY-UHFFFAOYSA-N
MW630.79 g/mol
LogP12.32
Rot. Bonds6

About 1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine

1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine (PubChem CID 163717057) has the molecular formula C46H34N2O and a molecular weight of 630.79 g/mol. Its IUPAC name is 1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine.

Molecular Properties

Compound Name1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine
PubChem CID163717057
Molecular FormulaC46H34N2O
Molecular Weight630.79 g/mol
Exact Mass630.27
IUPAC Name1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine
SMILESCN1c2c(ccc3ccc4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4c23)OC1c1ccccc1
InChIInChI=1S/C46H34N2O/c1-47-45-43(49-46(47)38-15-9-4-10-16-38)30-24-37-18-17-36-23-29-41(31-42(36)44(37)45)48(39-25-19-34(20-26-39)32-11-5-2-6-12-32)40-27-21-35(22-28-40)33-13-7-3-8-14-33/h2-31,46H,1H3
InChIKeyKOGWTZQWVGILRY-UHFFFAOYSA-N
XLogP12.32
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 512.32
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

1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole
CID 126614478
N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaenyl]aniline
CID 132542294
2-N,7-N-diphenyl-7-N-(4-phenylphenyl)-2-N-[7-(N-(4-phenylphenyl)anilino)phenanthren-2-yl]phenanthrene-2,7-diamine
CID 59754872
N-phenanthren-2-yl-N-(4-phenylphenyl)chrysen-3-amine
CID 170135801
N-phenyl-N-[4-(4-phenylphenyl)phenyl]benzo[g]phenanthren-3-amine
CID 167181851
9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 146330126
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030
18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine
CID 170656690
N-(9,9-dimethylfluoren-2-yl)-1-methyl-2-phenyl-N-(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzothiazol-9-amine
CID 129095470
2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754854
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine?
The IUPAC name of 1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine (CID 163717057) is 1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine.
What is the SMILES notation for 1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine?
The canonical SMILES for 1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine is CN1c2c(ccc3ccc4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4c23)OC1c1ccccc1.
What is the InChIKey of 1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine?
The InChIKey is KOGWTZQWVGILRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O/c1-47-45-43(49-46(47)38-15-9-4-10-16-38)30-24-37-18-17-36-23-29-41(31-42(36)44(37)45)48(39-25-19-34(20-26-39)32-11-5-2-6-12-32)40-27-21-35(22-28-40)33-13-7-3-8-14-33/h2-31,46H,1H3.
What are the key properties of 1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine?
1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine has a molecular weight of 630.79 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-phenyl-N,N-bis(4-phenylphenyl)-2H-naphtho[1,2-e][1,3]benzoxazol-10-amine is sourced from PubChem (CID 163717057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).