1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline

C92H60N2 — CID 146332269

IUPAC1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline
SMILESC1=C(c2ccccc2)C=C(c2ccc(-c3nc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc4)cc4c(-c5ccc6c7ccccc7c7ccccc7c6c5)cc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc34)cc2)CC1c1ccccc1
InChIInChI=1S/C92H60N2/c1-5-21-59(22-6-1)69-49-70(60-23-7-2-8-24-60)51-71(50-69)61-39-43-66(44-40-61)92-88-55-72(67-45-47-82-78-33-15-13-29-74(78)76-31-17-19-35-80(76)85(82)52-67)54-84(68-46-48-83-79-34-16-14-30-75(79)77-32-18-20-36-81(77)86(83)53-68)87(88)58-91(94-92)65-41-37-62(38-42-65)73-56-89(63-25-9-3-10-26-63)93-90(57-73)64-27-11-4-12-28-64/h1-50,52-58,70H,51H2
InChIKeyXUOVWJHWVISNIH-UHFFFAOYSA-N
MW1193.51 g/mol
LogP24.87
Rot. Bonds10

About 1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline

1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline (PubChem CID 146332269) has the molecular formula C92H60N2 and a molecular weight of 1193.51 g/mol. Its IUPAC name is 1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline.

Molecular Properties

Compound Name1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline
PubChem CID146332269
Molecular FormulaC92H60N2
Molecular Weight1193.51 g/mol
Exact Mass1192.48
IUPAC Name1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline
SMILESC1=C(c2ccccc2)C=C(c2ccc(-c3nc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc4)cc4c(-c5ccc6c7ccccc7c7ccccc7c6c5)cc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc34)cc2)CC1c1ccccc1
InChIInChI=1S/C92H60N2/c1-5-21-59(22-6-1)69-49-70(60-23-7-2-8-24-60)51-71(50-69)61-39-43-66(44-40-61)92-88-55-72(67-45-47-82-78-33-15-13-29-74(78)76-31-17-19-35-80(76)85(82)52-67)54-84(68-46-48-83-79-34-16-14-30-75(79)77-32-18-20-36-81(77)86(83)53-68)87(88)58-91(94-92)65-41-37-62(38-42-65)73-56-89(63-25-9-3-10-26-63)93-90(57-73)64-27-11-4-12-28-64/h1-50,52-58,70H,51H2
InChIKeyXUOVWJHWVISNIH-UHFFFAOYSA-N
XLogP24.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.51
LogP ≤ 524.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline with MolForge

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Related Compounds

2,6-diphenyl-4-[4-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 139518099
2,4-diphenyl-6-triphenylen-2-ylpyridine
CID 118490712
2-(3-phenanthren-9-yl-5-triphenylen-2-ylphenyl)-4,6-bis(4-phenylphenyl)pyridine
CID 176622498
1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine
CID 163811467
4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(3,5-diphenylphenyl)-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363865
2,6-diphenyl-4-[4-(12-phenylchrysen-6-yl)phenyl]pyridine
CID 155655416
2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine
CID 166797282
N-(4-dibenzothiophen-2-ylphenyl)-4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 90207073
6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,4-di(triphenylen-2-yl)benzo[h]quinoline
CID 89137414
2-(3,5-diphenylcyclohexa-2,4-dien-1-yl)-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 135143843
2-naphthalen-2-yl-6-phenyl-4-(3-phenyl-5-triphenylen-2-ylphenyl)pyridine
CID 130355484
5,7-diphenyl-1,3-bis(4-quinolin-3-ylphenyl)isoquinoline
CID 146332413

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline?
The IUPAC name of 1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline (CID 146332269) is 1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline.
What is the SMILES notation for 1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline?
The canonical SMILES for 1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline is C1=C(c2ccccc2)C=C(c2ccc(-c3nc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc4)cc4c(-c5ccc6c7ccccc7c7ccccc7c6c5)cc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc34)cc2)CC1c1ccccc1.
What is the InChIKey of 1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline?
The InChIKey is XUOVWJHWVISNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H60N2/c1-5-21-59(22-6-1)69-49-70(60-23-7-2-8-24-60)51-71(50-69)61-39-43-66(44-40-61)92-88-55-72(67-45-47-82-78-33-15-13-29-74(78)76-31-17-19-35-80(76)85(82)52-67)54-84(68-46-48-83-79-34-16-14-30-75(79)77-32-18-20-36-81(77)86(83)53-68)87(88)58-91(94-92)65-41-37-62(38-42-65)73-56-89(63-25-9-3-10-26-63)93-90(57-73)64-27-11-4-12-28-64/h1-50,52-58,70H,51H2.
What are the key properties of 1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline?
1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline has a molecular weight of 1193.51 g/mol, XLogP of 24.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline is sourced from PubChem (CID 146332269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).