N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline

C41H31N — CID 166702784

IUPACN-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline
SMILESCC1C=CC(Nc2ccccc2-c2cc3ccccc3c3cc(-c4cccc5ccccc45)c4ccccc4c23)=CC1
InChIInChI=1S/C41H31N/c1-27-21-23-30(24-22-27)42-40-20-9-8-17-35(40)38-25-29-12-3-5-15-32(29)39-26-37(34-16-6-7-18-36(34)41(38)39)33-19-10-13-28-11-2-4-14-31(28)33/h2-21,23-27,42H,22H2,1H3
InChIKeyUGIMEBOWYLPXEX-UHFFFAOYSA-N
MW537.71 g/mol
LogP11.53
Rot. Bonds4

About N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline

N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline (PubChem CID 166702784) has the molecular formula C41H31N and a molecular weight of 537.71 g/mol. Its IUPAC name is N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline.

Molecular Properties

Compound NameN-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline
PubChem CID166702784
Molecular FormulaC41H31N
Molecular Weight537.71 g/mol
Exact Mass537.25
IUPAC NameN-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline
SMILESCC1C=CC(Nc2ccccc2-c2cc3ccccc3c3cc(-c4cccc5ccccc45)c4ccccc4c23)=CC1
InChIInChI=1S/C41H31N/c1-27-21-23-30(24-22-27)42-40-20-9-8-17-35(40)38-25-29-12-3-5-15-32(29)39-26-37(34-16-6-7-18-36(34)41(38)39)33-19-10-13-28-11-2-4-14-31(28)33/h2-21,23-27,42H,22H2,1H3
InChIKeyUGIMEBOWYLPXEX-UHFFFAOYSA-N
XLogP11.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 511.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 160967595
9-naphthalen-1-ylphenanthrene
CID 20606742
N-(4-methylcyclohexa-1,5-dien-1-yl)aniline
CID 129261105
9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805302
1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene
CID 174311546
4-naphthalen-1-yl-N-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)aniline
CID 154955104
9,14,19,23-tetranaphthalen-1-ylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12,14,16,18,21-dodecaene
CID 59642732
6-naphthalen-1-ylbenzo[c]phenanthrene
CID 123608674
N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline
CID 166702733
13,14,15,16-tetrafluoro-9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
CID 59805293
2-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)aniline
CID 126709673
N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 166702923

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline?
The IUPAC name of N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline (CID 166702784) is N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline.
What is the SMILES notation for N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline?
The canonical SMILES for N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline is CC1C=CC(Nc2ccccc2-c2cc3ccccc3c3cc(-c4cccc5ccccc45)c4ccccc4c23)=CC1.
What is the InChIKey of N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline?
The InChIKey is UGIMEBOWYLPXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N/c1-27-21-23-30(24-22-27)42-40-20-9-8-17-35(40)38-25-29-12-3-5-15-32(29)39-26-37(34-16-6-7-18-36(34)41(38)39)33-19-10-13-28-11-2-4-14-31(28)33/h2-21,23-27,42H,22H2,1H3.
What are the key properties of N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline?
N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline has a molecular weight of 537.71 g/mol, XLogP of 11.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline is sourced from PubChem (CID 166702784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).