2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine

C55H38N2O — CID 155791112

IUPAC2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine
SMILESCC1(C)c2cc(-c3ccc4c(c3)N(c3ccc5c(ccc6ccccc65)c3)c3cc5ccccc5cc3O4)ccc2N(c2ccccc2)c2cc3ccccc3cc21
InChIInChI=1S/C55H38N2O/c1-55(2)47-30-40(22-26-49(47)56(43-17-4-3-5-18-43)50-31-37-14-7-6-13-36(37)29-48(50)55)41-23-27-53-51(33-41)57(52-32-38-15-8-9-16-39(38)34-54(52)58-53)44-24-25-46-42(28-44)21-20-35-12-10-11-19-45(35)46/h3-34H,1-2H3
InChIKeyWGLVHLSZWFDSRJ-UHFFFAOYSA-N
MW742.92 g/mol
LogP15.65
Rot. Bonds3

About 2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine

2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine (PubChem CID 155791112) has the molecular formula C55H38N2O and a molecular weight of 742.92 g/mol. Its IUPAC name is 2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine.

Molecular Properties

Compound Name2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine
PubChem CID155791112
Molecular FormulaC55H38N2O
Molecular Weight742.92 g/mol
Exact Mass742.30
IUPAC Name2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine
SMILESCC1(C)c2cc(-c3ccc4c(c3)N(c3ccc5c(ccc6ccccc65)c3)c3cc5ccccc5cc3O4)ccc2N(c2ccccc2)c2cc3ccccc3cc21
InChIInChI=1S/C55H38N2O/c1-55(2)47-30-40(22-26-49(47)56(43-17-4-3-5-18-43)50-31-37-14-7-6-13-36(37)29-48(50)55)41-23-27-53-51(33-41)57(52-32-38-15-8-9-16-39(38)34-54(52)58-53)44-24-25-46-42(28-44)21-20-35-12-10-11-19-45(35)46/h3-34H,1-2H3
InChIKeyWGLVHLSZWFDSRJ-UHFFFAOYSA-N
XLogP15.65
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.92
LogP ≤ 515.65
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

7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine
CID 155791009
9-(12,12-dimethyl-7-phenylbenzo[a]acridin-9-yl)-7-phenylbenzo[c]phenoxazine
CID 155791211
4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline
CID 118122536
2-(9,9-dimethyl-10-phenylacridin-3-yl)-10-phenylphenoxazine
CID 146652293
3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethyl-10-phenylacridin-2-yl]-10-phenylphenoxazine
CID 134579019
7-dibenzofuran-2-yl-9,9-dimethyl-N-phenanthren-3-yl-N-phenyl-10-(4-phenylphenyl)acridin-2-amine
CID 118122889
6-(9,9-dimethyl-7,10-diphenylacridin-2-yl)-N,N-diphenylnaphthalen-2-amine;N-[4-(9,9-dimethyl-10-phenanthren-2-ylacridin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;N,4-diphenyl-N-[4-(7,9,9-trimethyl-10-phenylacridin-2-yl)phenyl]aniline;4-[10-(9-fluorophenanthren-2-yl)-9,9-dimethylacridin-2-yl]-N,N-diphenylaniline
CID 157390516
9,9-dimethyl-10-naphthalen-2-yl-2-(4-phenylnaphthalen-1-yl)acridine
CID 118472936
4-[10-(9-fluorophenanthren-2-yl)-9,9-dimethylacridin-2-yl]-N,N-diphenylaniline
CID 89457920
3-(11-naphthalen-1-ylbenzo[a]carbazol-8-yl)-12-(4-triphenylen-2-ylphenyl)benzo[b]phenoxazine
CID 155791213
2-(10-dibenzofuran-2-yl-9,9-dimethylacridin-2-yl)-9,9-dimethyl-10-phenylacridine
CID 70936026
N-[4-(18,18-dimethyl-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-21-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 170656581

Frequently Asked Questions

What is the IUPAC name of 2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine?
The IUPAC name of 2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine (CID 155791112) is 2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine.
What is the SMILES notation for 2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine?
The canonical SMILES for 2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine is CC1(C)c2cc(-c3ccc4c(c3)N(c3ccc5c(ccc6ccccc65)c3)c3cc5ccccc5cc3O4)ccc2N(c2ccccc2)c2cc3ccccc3cc21.
What is the InChIKey of 2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine?
The InChIKey is WGLVHLSZWFDSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2O/c1-55(2)47-30-40(22-26-49(47)56(43-17-4-3-5-18-43)50-31-37-14-7-6-13-36(37)29-48(50)55)41-23-27-53-51(33-41)57(52-32-38-15-8-9-16-39(38)34-54(52)58-53)44-24-25-46-42(28-44)21-20-35-12-10-11-19-45(35)46/h3-34H,1-2H3.
What are the key properties of 2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine?
2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine has a molecular weight of 742.92 g/mol, XLogP of 15.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine is sourced from PubChem (CID 155791112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).