1,7-dichloro-4,10-dinaphthalen-2-ylperylene

C40H22Cl2 — CID 167097184

IUPAC1,7-dichloro-4,10-dinaphthalen-2-ylperylene
SMILESClc1ccc2c(-c3ccc4ccccc4c3)ccc3c4c(Cl)ccc5c(-c6ccc7ccccc7c6)ccc(c1c23)c54
InChIInChI=1S/C40H22Cl2/c41-35-19-17-31-29(27-11-9-23-5-1-3-7-25(23)21-27)13-15-33-37(31)39(35)34-16-14-30(32-18-20-36(42)40(33)38(32)34)28-12-10-24-6-2-4-8-26(24)22-28/h1-22H
InChIKeyVMRRPVXOWHVYIK-UHFFFAOYSA-N
MW573.52 g/mol
LogP12.68
Rot. Bonds2

About 1,7-dichloro-4,10-dinaphthalen-2-ylperylene

1,7-dichloro-4,10-dinaphthalen-2-ylperylene (PubChem CID 167097184) has the molecular formula C40H22Cl2 and a molecular weight of 573.52 g/mol. Its IUPAC name is 1,7-dichloro-4,10-dinaphthalen-2-ylperylene.

Molecular Properties

Compound Name1,7-dichloro-4,10-dinaphthalen-2-ylperylene
PubChem CID167097184
Molecular FormulaC40H22Cl2
Molecular Weight573.52 g/mol
Exact Mass572.11
IUPAC Name1,7-dichloro-4,10-dinaphthalen-2-ylperylene
SMILESClc1ccc2c(-c3ccc4ccccc4c3)ccc3c4c(Cl)ccc5c(-c6ccc7ccccc7c6)ccc(c1c23)c54
InChIInChI=1S/C40H22Cl2/c41-35-19-17-31-29(27-11-9-23-5-1-3-7-25(23)21-27)13-15-33-37(31)39(35)34-16-14-30(32-18-20-36(42)40(33)38(32)34)28-12-10-24-6-2-4-8-26(24)22-28/h1-22H
InChIKeyVMRRPVXOWHVYIK-UHFFFAOYSA-N
XLogP12.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(2-phenylphenyl)pyrene;1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(4-phenylphenyl)pyrene;1,6-dinaphthalen-2-yl-3,8-bis(4-phenylnaphthalen-1-yl)pyrene
CID 159827500
1,6-dinaphthalen-2-yl-3-phenyl-8-(2-phenylphenyl)pyrene
CID 59793090
19-naphthalen-2-ylhexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaene
CID 140710714
3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
CID 59758560
3-naphthalen-2-yl-1,6-bis(2-phenylphenyl)pyrene
CID 123449510
1,6-dinaphthalen-2-yl-4-phenylnaphthalene
CID 159069620
3-(6-naphthalen-2-ylnaphthalen-2-yl)benzo[k]fluoranthene
CID 166019533
1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene
CID 170778813
1,6-dinaphthalen-2-yl-3,8-bis(3-phenylphenyl)pyrene
CID 59391099
3-(7-benzo[k]fluoranthen-3-ylnaphthalen-2-yl)benzo[k]fluoranthene
CID 59805129
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(3-phenylphenyl)pyrene;1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(4-phenylphenyl)pyrene;1,6-dinaphthalen-2-yl-3,8-bis(4-phenylnaphthalen-1-yl)pyrene
CID 157103294

Frequently Asked Questions

What is the IUPAC name of 1,7-dichloro-4,10-dinaphthalen-2-ylperylene?
The IUPAC name of 1,7-dichloro-4,10-dinaphthalen-2-ylperylene (CID 167097184) is 1,7-dichloro-4,10-dinaphthalen-2-ylperylene.
What is the SMILES notation for 1,7-dichloro-4,10-dinaphthalen-2-ylperylene?
The canonical SMILES for 1,7-dichloro-4,10-dinaphthalen-2-ylperylene is Clc1ccc2c(-c3ccc4ccccc4c3)ccc3c4c(Cl)ccc5c(-c6ccc7ccccc7c6)ccc(c1c23)c54.
What is the InChIKey of 1,7-dichloro-4,10-dinaphthalen-2-ylperylene?
The InChIKey is VMRRPVXOWHVYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22Cl2/c41-35-19-17-31-29(27-11-9-23-5-1-3-7-25(23)21-27)13-15-33-37(31)39(35)34-16-14-30(32-18-20-36(42)40(33)38(32)34)28-12-10-24-6-2-4-8-26(24)22-28/h1-22H.
What are the key properties of 1,7-dichloro-4,10-dinaphthalen-2-ylperylene?
1,7-dichloro-4,10-dinaphthalen-2-ylperylene has a molecular weight of 573.52 g/mol, XLogP of 12.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dichloro-4,10-dinaphthalen-2-ylperylene is sourced from PubChem (CID 167097184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).