1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene

C66H38 — CID 143933798

IUPAC1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
SMILESc1ccc2c(-c3cccc4c(-c5ccc6ccc7cccc8ccc5c6c78)c5c(-c6cccc7ccccc67)cccc5c(-c5ccc6ccc7cccc8ccc5c6c78)c34)cccc2c1
InChIInChI=1S/C66H38/c1-3-19-47-39(11-1)13-7-21-49(47)51-23-9-25-57-63(51)65(55-37-33-45-29-27-41-15-5-17-43-31-35-53(55)61(45)59(41)43)58-26-10-24-52(50-22-8-14-40-12-2-4-20-48(40)50)64(58)66(57)56-38-34-46-30-28-42-16-6-18-44-32-36-54(56)62(46)60(42)44/h1-38H
InChIKeyJPRVQGKRVLNKQB-UHFFFAOYSA-N
MW831.03 g/mol
LogP18.76
Rot. Bonds4

About 1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene

1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene (PubChem CID 143933798) has the molecular formula C66H38 and a molecular weight of 831.03 g/mol. Its IUPAC name is 1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene.

Molecular Properties

Compound Name1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
PubChem CID143933798
Molecular FormulaC66H38
Molecular Weight831.03 g/mol
Exact Mass830.30
IUPAC Name1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
SMILESc1ccc2c(-c3cccc4c(-c5ccc6ccc7cccc8ccc5c6c78)c5c(-c6cccc7ccccc67)cccc5c(-c5ccc6ccc7cccc8ccc5c6c78)c34)cccc2c1
InChIInChI=1S/C66H38/c1-3-19-47-39(11-1)13-7-21-49(47)51-23-9-25-57-63(51)65(55-37-33-45-29-27-41-15-5-17-43-31-35-53(55)61(45)59(41)43)58-26-10-24-52(50-22-8-14-40-12-2-4-20-48(40)50)64(58)66(57)56-38-34-46-30-28-42-16-6-18-44-32-36-54(56)62(46)60(42)44/h1-38H
InChIKeyJPRVQGKRVLNKQB-UHFFFAOYSA-N
XLogP18.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.03
LogP ≤ 518.76
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

13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 145350843
9-naphthalen-1-yl-10-(4-phenanthren-4-ylnaphthalen-1-yl)anthracene
CID 58194513
1,9,10-trinaphthalen-1-ylanthracene
CID 58322859
1,8-di(pyren-1-yl)pyrene
CID 58915622
1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
CID 58908206
4-(10-naphthalen-1-ylanthracen-9-yl)pyrene
CID 123502506
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
12-(2-pyren-1-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044680
1,2-dinaphthalen-1-yltriphenylene
CID 166134407
CID 174032889
CID 174032889
6-[5-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)naphthalen-1-yl]pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845176
9-naphthalen-1-yl-10-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphthalen-1-yl]anthracene
CID 59861499

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene?
The IUPAC name of 1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene (CID 143933798) is 1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene.
What is the SMILES notation for 1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene?
The canonical SMILES for 1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene is c1ccc2c(-c3cccc4c(-c5ccc6ccc7cccc8ccc5c6c78)c5c(-c6cccc7ccccc67)cccc5c(-c5ccc6ccc7cccc8ccc5c6c78)c34)cccc2c1.
What is the InChIKey of 1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene?
The InChIKey is JPRVQGKRVLNKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38/c1-3-19-47-39(11-1)13-7-21-49(47)51-23-9-25-57-63(51)65(55-37-33-45-29-27-41-15-5-17-43-31-35-53(55)61(45)59(41)43)58-26-10-24-52(50-22-8-14-40-12-2-4-20-48(40)50)64(58)66(57)56-38-34-46-30-28-42-16-6-18-44-32-36-54(56)62(46)60(42)44/h1-38H.
What are the key properties of 1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene?
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene has a molecular weight of 831.03 g/mol, XLogP of 18.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene is sourced from PubChem (CID 143933798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).