2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline

C46H32N2 — CID 121355978

IUPAC2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline
SMILESc1ccc(Nc2ccccc2-c2cccc(-c3cc4cc(c3)-c3ccccc3-c3cc5ccccc5cc3Nc3ccccc3-4)c2)cc1
InChIInChI=1S/C46H32N2/c1-2-17-38(18-3-1)47-44-23-10-8-20-40(44)34-16-12-15-31(25-34)35-26-36-28-37(27-35)41-21-9-11-24-45(41)48-46-30-33-14-5-4-13-32(33)29-43(46)42-22-7-6-19-39(36)42/h1-30,47-48H
InChIKeyDLGWDEYYPSWYBP-UHFFFAOYSA-N
MW612.78 g/mol
LogP12.98
Rot. Bonds4

About 2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline

2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline (PubChem CID 121355978) has the molecular formula C46H32N2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline.

Molecular Properties

Compound Name2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline
PubChem CID121355978
Molecular FormulaC46H32N2
Molecular Weight612.78 g/mol
Exact Mass612.26
IUPAC Name2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline
SMILESc1ccc(Nc2ccccc2-c2cccc(-c3cc4cc(c3)-c3ccccc3-c3cc5ccccc5cc3Nc3ccccc3-4)c2)cc1
InChIInChI=1S/C46H32N2/c1-2-17-38(18-3-1)47-44-23-10-8-20-40(44)34-16-12-15-31(25-34)35-26-36-28-37(27-35)41-21-9-11-24-45(41)48-46-30-33-14-5-4-13-32(33)29-43(46)42-22-7-6-19-39(36)42/h1-30,47-48H
InChIKeyDLGWDEYYPSWYBP-UHFFFAOYSA-N
XLogP12.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 512.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline with MolForge

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Related Compounds

2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-(3-phenylphenyl)aniline
CID 121355979
2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121355867
2-phenyl-N-[2-(3-phenylphenyl)phenyl]aniline
CID 90370372
benzene;N,2-diphenylaniline
CID 175029921
2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline
CID 129054632
1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine
CID 169027344
2-[3-[4-(4-anilinophenyl)anilino]phenyl]-N-phenylaniline
CID 118176553
1-N-phenyl-2-N-(2-phenylphenyl)benzene-1,2-diamine
CID 118429255
4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline
CID 121355858
N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 135167428
N-(3-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 177069740
N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-phenylaniline
CID 89331007

Frequently Asked Questions

What is the IUPAC name of 2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline?
The IUPAC name of 2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline (CID 121355978) is 2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline.
What is the SMILES notation for 2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline?
The canonical SMILES for 2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline is c1ccc(Nc2ccccc2-c2cccc(-c3cc4cc(c3)-c3ccccc3-c3cc5ccccc5cc3Nc3ccccc3-4)c2)cc1.
What is the InChIKey of 2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline?
The InChIKey is DLGWDEYYPSWYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2/c1-2-17-38(18-3-1)47-44-23-10-8-20-40(44)34-16-12-15-31(25-34)35-26-36-28-37(27-35)41-21-9-11-24-45(41)48-46-30-33-14-5-4-13-32(33)29-43(46)42-22-7-6-19-39(36)42/h1-30,47-48H.
What are the key properties of 2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline?
2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline has a molecular weight of 612.78 g/mol, XLogP of 12.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline is sourced from PubChem (CID 121355978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).