8,10-dichloro-9,11-difluorobenzo[a]anthracene

C18H8Cl2F2 — CID 13419526

IUPAC8,10-dichloro-9,11-difluorobenzo[a]anthracene
SMILESFc1c(Cl)c(F)c2cc3c(ccc4ccccc43)cc2c1Cl
InChIInChI=1S/C18H8Cl2F2/c19-15-13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14(13)17(21)16(20)18(15)22/h1-8H
InChIKeyDFFCQIQYRCRVRG-UHFFFAOYSA-N
MW333.16 g/mol
LogP6.73
Rot. Bonds

About 8,10-dichloro-9,11-difluorobenzo[a]anthracene

8,10-dichloro-9,11-difluorobenzo[a]anthracene (PubChem CID 13419526) has the molecular formula C18H8Cl2F2 and a molecular weight of 333.16 g/mol. Its IUPAC name is 8,10-dichloro-9,11-difluorobenzo[a]anthracene.

Molecular Properties

Compound Name8,10-dichloro-9,11-difluorobenzo[a]anthracene
PubChem CID13419526
Molecular FormulaC18H8Cl2F2
Molecular Weight333.16 g/mol
Exact Mass332.00
IUPAC Name8,10-dichloro-9,11-difluorobenzo[a]anthracene
SMILESFc1c(Cl)c(F)c2cc3c(ccc4ccccc43)cc2c1Cl
InChIInChI=1S/C18H8Cl2F2/c19-15-13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14(13)17(21)16(20)18(15)22/h1-8H
InChIKeyDFFCQIQYRCRVRG-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.16
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
naphtho[1,2-b]phenanthrene
CID 5889
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
CID 157090523
CID 157090523
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
benzo[a]anthracene;hydrobromide
CID 159787028
5,12-dichlorotetracene
CID 87498157
benzo[a]anthracene;formonitrile
CID 155409375

Frequently Asked Questions

What is the IUPAC name of 8,10-dichloro-9,11-difluorobenzo[a]anthracene?
The IUPAC name of 8,10-dichloro-9,11-difluorobenzo[a]anthracene (CID 13419526) is 8,10-dichloro-9,11-difluorobenzo[a]anthracene.
What is the SMILES notation for 8,10-dichloro-9,11-difluorobenzo[a]anthracene?
The canonical SMILES for 8,10-dichloro-9,11-difluorobenzo[a]anthracene is Fc1c(Cl)c(F)c2cc3c(ccc4ccccc43)cc2c1Cl.
What is the InChIKey of 8,10-dichloro-9,11-difluorobenzo[a]anthracene?
The InChIKey is DFFCQIQYRCRVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2F2/c19-15-13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14(13)17(21)16(20)18(15)22/h1-8H.
What are the key properties of 8,10-dichloro-9,11-difluorobenzo[a]anthracene?
8,10-dichloro-9,11-difluorobenzo[a]anthracene has a molecular weight of 333.16 g/mol, XLogP of 6.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-dichloro-9,11-difluorobenzo[a]anthracene is sourced from PubChem (CID 13419526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).