N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine

C57H39NO — CID 167232265

IUPACN-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
SMILESCC1(C)c2c(cccc2N(c2ccc(-c3ccccc3)cc2)c2cccc3c2oc2ccccc23)-c2c(-c3cc4ccccc4c4ccccc34)ccc3cccc1c23
InChIInChI=1S/C57H39NO/c1-57(2)49-25-12-18-38-31-34-45(48-35-39-17-6-7-19-41(39)42-20-8-9-21-43(42)48)54(53(38)49)47-24-14-26-50(55(47)57)58(40-32-29-37(30-33-40)36-15-4-3-5-16-36)51-27-13-23-46-44-22-10-11-28-52(44)59-56(46)51/h3-35H,1-2H3
InChIKeyXPEYTLLAENXCNN-UHFFFAOYSA-N
MW753.95 g/mol
LogP16.16
Rot. Bonds5

About N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine

N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine (PubChem CID 167232265) has the molecular formula C57H39NO and a molecular weight of 753.95 g/mol. Its IUPAC name is N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
PubChem CID167232265
Molecular FormulaC57H39NO
Molecular Weight753.95 g/mol
Exact Mass753.30
IUPAC NameN-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
SMILESCC1(C)c2c(cccc2N(c2ccc(-c3ccccc3)cc2)c2cccc3c2oc2ccccc23)-c2c(-c3cc4ccccc4c4ccccc34)ccc3cccc1c23
InChIInChI=1S/C57H39NO/c1-57(2)49-25-12-18-38-31-34-45(48-35-39-17-6-7-19-41(39)42-20-8-9-21-43(42)48)54(53(38)49)47-24-14-26-50(55(47)57)58(40-32-29-37(30-33-40)36-15-4-3-5-16-36)51-27-13-23-46-44-22-10-11-28-52(44)59-56(46)51/h3-35H,1-2H3
InChIKeyXPEYTLLAENXCNN-UHFFFAOYSA-N
XLogP16.16
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.95
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(11,11-dimethylbenzo[a]fluoren-6-yl)naphthalen-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 170412936
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 170137784
N-(11,11-dimethylbenzo[a]fluoren-6-yl)-N-phenyldibenzofuran-4-amine
CID 164929416
N-dibenzofuran-4-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069363
N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 90277947
N-[9,9-dimethyl-5-(2-phenylphenyl)fluoren-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 138724001
4-(8-dibenzofuran-4-yl-7,7-dimethylbenzo[a]phenalen-1-yl)-N,N-diphenylaniline
CID 167232184
N-[7-[5-(N-dibenzofuran-4-yl-4-phenylanilino)-7-methylbenzo[c]fluoren-7-yl]-7-methylbenzo[c]fluoren-5-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 140862629
5-N,20-N-di(dibenzofuran-4-yl)-25,25-dimethyl-5-N,20-N-bis(4-phenylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431249
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yldibenzofuran-4-amine;N-(9,9-dimethylfluoren-2-yl)-N-phenyldibenzofuran-4-amine;N-naphthalen-1-yl-N-(4-phenylphenyl)dibenzofuran-4-amine;N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzofuran-4-amine;N-phenyl-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 159844294
N-(9,9-dimethylfluoren-1-yl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)dibenzofuran-4-amine
CID 166938750
N-phenanthren-1-yl-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 118369410

Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine?
The IUPAC name of N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine (CID 167232265) is N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine.
What is the SMILES notation for N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine?
The canonical SMILES for N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine is CC1(C)c2c(cccc2N(c2ccc(-c3ccccc3)cc2)c2cccc3c2oc2ccccc23)-c2c(-c3cc4ccccc4c4ccccc34)ccc3cccc1c23.
What is the InChIKey of N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine?
The InChIKey is XPEYTLLAENXCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39NO/c1-57(2)49-25-12-18-38-31-34-45(48-35-39-17-6-7-19-41(39)42-20-8-9-21-43(42)48)54(53(38)49)47-24-14-26-50(55(47)57)58(40-32-29-37(30-33-40)36-15-4-3-5-16-36)51-27-13-23-46-44-22-10-11-28-52(44)59-56(46)51/h3-35H,1-2H3.
What are the key properties of N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine?
N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine has a molecular weight of 753.95 g/mol, XLogP of 16.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dimethyl-1-phenanthren-9-ylbenzo[a]phenalen-8-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 167232265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).