N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline

C49H33NO — CID 174271060

IUPACN-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline
SMILESCc1ccc(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccccc2-c2ccc3c(c2)oc2ccc4ccccc4c23)cc1
InChIInChI=1S/C49H33NO/c1-32-14-23-39(24-15-32)50(40-25-18-33(19-26-40)36-20-27-42-37(30-36)17-16-34-8-2-4-10-41(34)42)46-13-7-6-11-43(46)38-21-28-45-48(31-38)51-47-29-22-35-9-3-5-12-44(35)49(45)47/h2-31H,1H3
InChIKeyQMPALCSCHBREEI-UHFFFAOYSA-N
MW651.81 g/mol
LogP14.16
Rot. Bonds5

About N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline

N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline (PubChem CID 174271060) has the molecular formula C49H33NO and a molecular weight of 651.81 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline
PubChem CID174271060
Molecular FormulaC49H33NO
Molecular Weight651.81 g/mol
Exact Mass651.26
IUPAC NameN-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline
SMILESCc1ccc(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccccc2-c2ccc3c(c2)oc2ccc4ccccc4c23)cc1
InChIInChI=1S/C49H33NO/c1-32-14-23-39(24-15-32)50(40-25-18-33(19-26-40)36-20-27-42-37(30-36)17-16-34-8-2-4-10-41(34)42)46-13-7-6-11-43(46)38-21-28-45-48(31-38)51-47-29-22-35-9-3-5-12-44(35)49(45)47/h2-31H,1H3
InChIKeyQMPALCSCHBREEI-UHFFFAOYSA-N
XLogP14.16
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 514.16
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

2-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170030274
N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-(4-phenanthren-2-ylphenyl)aniline
CID 176810686
N-(4-dibenzofuran-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 176810603
N-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)-7-phenyl-N-(2-phenylphenyl)naphthalen-2-amine
CID 170126954
N-[4-(3-naphtho[2,1-b][1]benzofuran-2-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170127479
N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline
CID 170541993
6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 139469551
N-(4-dibenzofuran-1-ylphenyl)-N-[3-(4-naphthalen-2-ylphenyl)phenyl]-2-phenanthren-2-ylaniline
CID 176810690
N-(4-dibenzofuran-1-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-2-(4-phenanthren-2-ylphenyl)aniline
CID 176810397
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-6-phenyl-N-(2-phenylphenyl)naphthalen-2-amine
CID 170126967
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)-2-phenylaniline
CID 167183418
N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-2-ylphenyl)aniline
CID 176810414

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline?
The IUPAC name of N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline (CID 174271060) is N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline.
What is the SMILES notation for N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline?
The canonical SMILES for N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline is Cc1ccc(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccccc2-c2ccc3c(c2)oc2ccc4ccccc4c23)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline?
The InChIKey is QMPALCSCHBREEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NO/c1-32-14-23-39(24-15-32)50(40-25-18-33(19-26-40)36-20-27-42-37(30-36)17-16-34-8-2-4-10-41(34)42)46-13-7-6-11-43(46)38-21-28-45-48(31-38)51-47-29-22-35-9-3-5-12-44(35)49(45)47/h2-31H,1H3.
What are the key properties of N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline?
N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline has a molecular weight of 651.81 g/mol, XLogP of 14.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 174271060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).