1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene

C142H94 — CID 59806773

IUPAC1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene
SMILESc1ccc(-c2cc(-c3cc(-c4c(-c5ccccc5)c(-c5ccccc5)cc(-c5ccccc5)c4-c4ccccc4)c4ccc5c(-c6c(-c7ccccc7)cc(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)cc(-c6c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)c6ccc3c4c56)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C142H94/c1-18-52-95(53-19-1)116-91-120(99-60-26-5-27-61-99)140(132(106-74-40-12-41-75-106)127(116)101-64-30-7-31-65-101)122-94-124(142-136(110-82-48-16-49-83-110)134(108-78-44-14-45-79-108)133(107-76-42-13-43-77-107)135(109-80-46-15-47-81-109)137(142)111-84-50-17-51-85-111)115-87-86-112-121(125-92-119(98-58-24-4-25-59-98)126(100-62-28-6-29-63-100)131(105-72-38-11-39-73-105)130(125)104-70-36-10-37-71-104)93-123(114-89-88-113(122)139(115)138(112)114)141-128(102-66-32-8-33-67-102)117(96-54-20-2-21-55-96)90-118(97-56-22-3-23-57-97)129(141)103-68-34-9-35-69-103/h1-94H
InChIKeyCYPJGTTZIKBWTA-UHFFFAOYSA-N
MW1800.31 g/mol
LogP39.59
Rot. Bonds21

About 1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene

1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene (PubChem CID 59806773) has the molecular formula C142H94 and a molecular weight of 1800.31 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene
PubChem CID59806773
Molecular FormulaC142H94
Molecular Weight1800.31 g/mol
Exact Mass1798.74
IUPAC Name1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene
SMILESc1ccc(-c2cc(-c3cc(-c4c(-c5ccccc5)c(-c5ccccc5)cc(-c5ccccc5)c4-c4ccccc4)c4ccc5c(-c6c(-c7ccccc7)cc(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)cc(-c6c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)c6ccc3c4c56)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C142H94/c1-18-52-95(53-19-1)116-91-120(99-60-26-5-27-61-99)140(132(106-74-40-12-41-75-106)127(116)101-64-30-7-31-65-101)122-94-124(142-136(110-82-48-16-49-83-110)134(108-78-44-14-45-79-108)133(107-76-42-13-43-77-107)135(109-80-46-15-47-81-109)137(142)111-84-50-17-51-85-111)115-87-86-112-121(125-92-119(98-58-24-4-25-59-98)126(100-62-28-6-29-63-100)131(105-72-38-11-39-73-105)130(125)104-70-36-10-37-71-104)93-123(114-89-88-113(122)139(115)138(112)114)141-128(102-66-32-8-33-67-102)117(96-54-20-2-21-55-96)90-118(97-56-22-3-23-57-97)129(141)103-68-34-9-35-69-103/h1-94H
InChIKeyCYPJGTTZIKBWTA-UHFFFAOYSA-N
XLogP39.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001800.31
LogP ≤ 539.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene?
The IUPAC name of 1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene (CID 59806773) is 1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene.
What is the SMILES notation for 1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene?
The canonical SMILES for 1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene is c1ccc(-c2cc(-c3cc(-c4c(-c5ccccc5)c(-c5ccccc5)cc(-c5ccccc5)c4-c4ccccc4)c4ccc5c(-c6c(-c7ccccc7)cc(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)cc(-c6c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)c6ccc3c4c56)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene?
The InChIKey is CYPJGTTZIKBWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H94/c1-18-52-95(53-19-1)116-91-120(99-60-26-5-27-61-99)140(132(106-74-40-12-41-75-106)127(116)101-64-30-7-31-65-101)122-94-124(142-136(110-82-48-16-49-83-110)134(108-78-44-14-45-79-108)133(107-76-42-13-43-77-107)135(109-80-46-15-47-81-109)137(142)111-84-50-17-51-85-111)115-87-86-112-121(125-92-119(98-58-24-4-25-59-98)126(100-62-28-6-29-63-100)131(105-72-38-11-39-73-105)130(125)104-70-36-10-37-71-104)93-123(114-89-88-113(122)139(115)138(112)114)141-128(102-66-32-8-33-67-102)117(96-54-20-2-21-55-96)90-118(97-56-22-3-23-57-97)129(141)103-68-34-9-35-69-103/h1-94H.
What are the key properties of 1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene?
1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene has a molecular weight of 1800.31 g/mol, XLogP of 39.59, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene is sourced from PubChem (CID 59806773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).