1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene

C28H21Cl — CID 174311546

IUPAC1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene
SMILESClC1CCCc2c1ccc1c2c(-c2cccc3ccccc23)cc2ccccc21
InChIInChI=1S/C28H21Cl/c29-27-14-6-13-24-23(27)15-16-25-21-11-4-2-8-19(21)17-26(28(24)25)22-12-5-9-18-7-1-3-10-20(18)22/h1-5,7-12,15-17,27H,6,13-14H2
InChIKeyTWOZYPBHBHITLW-UHFFFAOYSA-N
MW392.93 g/mol
LogP8.43
Rot. Bonds1

About 1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene

1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene (PubChem CID 174311546) has the molecular formula C28H21Cl and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene
PubChem CID174311546
Molecular FormulaC28H21Cl
Molecular Weight392.93 g/mol
Exact Mass392.13
IUPAC Name1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene
SMILESClC1CCCc2c1ccc1c2c(-c2cccc3ccccc23)cc2ccccc21
InChIInChI=1S/C28H21Cl/c29-27-14-6-13-24-23(27)15-16-25-21-11-4-2-8-19(21)17-26(28(24)25)22-12-5-9-18-7-1-3-10-20(18)22/h1-5,7-12,15-17,27H,6,13-14H2
InChIKeyTWOZYPBHBHITLW-UHFFFAOYSA-N
XLogP8.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone
CID 174825712
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
6-naphthalen-1-ylbenzo[c]phenanthrene
CID 123608674
dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
CID 163204370
hexacyclo[14.7.1.02,7.08,24.09,14.017,22]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 21480
13-methylpentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 13440491
1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
CID 170778790
azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
CID 174715110
1-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174632843
N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline
CID 166702784
1-naphthalen-1-ylnaphthalene;tetrahydrochloride
CID 68981096

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene (CID 174311546) is 1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene is ClC1CCCc2c1ccc1c2c(-c2cccc3ccccc23)cc2ccccc21.
What is the InChIKey of 1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene?
The InChIKey is TWOZYPBHBHITLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl/c29-27-14-6-13-24-23(27)15-16-25-21-11-4-2-8-19(21)17-26(28(24)25)22-12-5-9-18-7-1-3-10-20(18)22/h1-5,7-12,15-17,27H,6,13-14H2.
What are the key properties of 1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene?
1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene has a molecular weight of 392.93 g/mol, XLogP of 8.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174311546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).