1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene

C78H46 — CID 59993826

IUPAC1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene
SMILESc1ccc2cc(-c3c(-c4ccc5ccccc5c4)c(-c4ccc5ccccc5c4)c(-c4cc5cccc6ccc7cccc4c7c65)c(-c4ccc5ccc6cccc7ccc4c5c67)c3-c3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C78H46/c1-5-16-56-42-61(34-26-47(56)12-1)73-74(62-35-27-48-13-2-6-17-57(48)43-62)76(64-37-29-50-15-4-8-19-59(50)45-64)78(68-46-60-24-10-22-52-30-32-54-23-11-25-65(68)71(54)70(52)60)77(75(73)63-36-28-49-14-3-7-18-58(49)44-63)67-41-39-55-33-31-51-20-9-21-53-38-40-66(67)72(55)69(51)53/h1-46H
InChIKeyAIVXVOKXNRFTTF-UHFFFAOYSA-N
MW983.23 g/mol
LogP22.10
Rot. Bonds6

About 1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene

1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene (PubChem CID 59993826) has the molecular formula C78H46 and a molecular weight of 983.23 g/mol. Its IUPAC name is 1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene.

Molecular Properties

Compound Name1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene
PubChem CID59993826
Molecular FormulaC78H46
Molecular Weight983.23 g/mol
Exact Mass982.36
IUPAC Name1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene
SMILESc1ccc2cc(-c3c(-c4ccc5ccccc5c4)c(-c4ccc5ccccc5c4)c(-c4cc5cccc6ccc7cccc4c7c65)c(-c4ccc5ccc6cccc7ccc4c5c67)c3-c3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C78H46/c1-5-16-56-42-61(34-26-47(56)12-1)73-74(62-35-27-48-13-2-6-17-57(48)43-62)76(64-37-29-50-15-4-8-19-59(50)45-64)78(68-46-60-24-10-22-52-30-32-54-23-11-25-65(68)71(54)70(52)60)77(75(73)63-36-28-49-14-3-7-18-58(49)44-63)67-41-39-55-33-31-51-20-9-21-53-38-40-66(67)72(55)69(51)53/h1-46H
InChIKeyAIVXVOKXNRFTTF-UHFFFAOYSA-N
XLogP22.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.23
LogP ≤ 522.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene
CID 170778783
1-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene
CID 59575215
9,10-dinaphthalen-1-ylanthracene;4-(10-naphthalen-1-ylanthracen-9-yl)pyrene;4-(10-naphthalen-2-ylanthracen-9-yl)pyrene;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;9-naphthalen-1-yl-10-phenanthren-9-ylanthracene;9-naphthalen-2-yl-10-phenanthren-9-ylanthracene;4-(10-phenylanthracen-9-yl)pyrene
CID 157157236
1-pyren-4-ylpyrene
CID 71343129
4-(10-naphthalen-1-ylanthracen-9-yl)pyrene
CID 123502506
7,12-di(pyren-4-yl)benzo[k]fluoranthene
CID 123852618
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
9-(3,5-diphenylphenyl)-10-naphthalen-1-ylanthracene;4-(10-naphthalen-2-ylanthracen-9-yl)pyrene;9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene;4-(10-phenylanthracen-9-yl)pyrene
CID 158348352
3,7,12-trinaphthalen-2-ylbenzo[k]fluoranthene
CID 58988846

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene?
The IUPAC name of 1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene (CID 59993826) is 1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene.
What is the SMILES notation for 1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene?
The canonical SMILES for 1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene is c1ccc2cc(-c3c(-c4ccc5ccccc5c4)c(-c4ccc5ccccc5c4)c(-c4cc5cccc6ccc7cccc4c7c65)c(-c4ccc5ccc6cccc7ccc4c5c67)c3-c3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of 1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene?
The InChIKey is AIVXVOKXNRFTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46/c1-5-16-56-42-61(34-26-47(56)12-1)73-74(62-35-27-48-13-2-6-17-57(48)43-62)76(64-37-29-50-15-4-8-19-59(50)45-64)78(68-46-60-24-10-22-52-30-32-54-23-11-25-65(68)71(54)70(52)60)77(75(73)63-36-28-49-14-3-7-18-58(49)44-63)67-41-39-55-33-31-51-20-9-21-53-38-40-66(67)72(55)69(51)53/h1-46H.
What are the key properties of 1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene?
1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene has a molecular weight of 983.23 g/mol, XLogP of 22.10, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene is sourced from PubChem (CID 59993826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).