6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline

C80H52N2 — CID 141395548

IUPAC6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline
SMILESCC(C)(C)c1ccc2c(-c3ccc4nc(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccccc5)c4c3)c3ccccc3c(-c3ccc4nc(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccccc5)c4c3)c2c1
InChIInChI=1S/C80H52N2/c1-80(2,3)57-34-39-64-69(44-57)77(56-33-41-71-68(43-56)66(48-16-8-5-9-17-48)46-73(82-71)59-36-29-54-27-25-50-19-13-21-52-31-38-63(59)79(54)75(50)52)61-23-11-10-22-60(61)76(64)55-32-40-70-67(42-55)65(47-14-6-4-7-15-47)45-72(81-70)58-35-28-53-26-24-49-18-12-20-51-30-37-62(58)78(53)74(49)51/h4-46H,1-3H3
InChIKeyVNPAWWGGTVVHFW-UHFFFAOYSA-N
MW1041.31 g/mol
LogP22.18
Rot. Bonds6

About 6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline

6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline (PubChem CID 141395548) has the molecular formula C80H52N2 and a molecular weight of 1041.31 g/mol. Its IUPAC name is 6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline.

Molecular Properties

Compound Name6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline
PubChem CID141395548
Molecular FormulaC80H52N2
Molecular Weight1041.31 g/mol
Exact Mass1040.41
IUPAC Name6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline
SMILESCC(C)(C)c1ccc2c(-c3ccc4nc(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccccc5)c4c3)c3ccccc3c(-c3ccc4nc(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccccc5)c4c3)c2c1
InChIInChI=1S/C80H52N2/c1-80(2,3)57-34-39-64-69(44-57)77(56-33-41-71-68(43-56)66(48-16-8-5-9-17-48)46-73(82-71)59-36-29-54-27-25-50-19-13-21-52-31-38-63(59)79(54)75(50)52)61-23-11-10-22-60(61)76(64)55-32-40-70-67(42-55)65(47-14-6-4-7-15-47)45-72(81-70)58-35-28-53-26-24-49-18-12-20-51-30-37-62(58)78(53)74(49)51/h4-46H,1-3H3
InChIKeyVNPAWWGGTVVHFW-UHFFFAOYSA-N
XLogP22.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.31
LogP ≤ 522.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole
CID 143844259
4-phenyl-2-[2-[10-(3-pyren-1-ylphenyl)anthracen-9-yl]phenyl]quinoline
CID 118261958
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
2-tert-butyl-9,10-dinaphthalen-2-yl-6-phenylanthracene
CID 59342691
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
5-benzo[c]phenanthren-5-ylbenzo[c]phenanthrene;5-(10-benzo[c]phenanthren-5-yl-2,6-ditert-butylanthracen-9-yl)benzo[c]phenanthrene;5-(4-benzo[c]phenanthren-5-ylphenyl)benzo[c]phenanthrene
CID 158647799
9,10-dinaphthalen-2-yl-2-phenylanthracene;ethane;3-phenylfluoranthene;9-phenylphenanthrene;1-phenylpyrene;2-phenyltriphenylene;pentakis(yttrium)
CID 159158048
2-[4-[3-tert-butyl-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyrene;2-[4-(5,7-diphenylnaphthalen-2-yl)phenyl]pyrene;2-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]naphthalen-1-yl]pyrene;2-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyrene;2-(3,5-diphenylphenyl)-7-pyren-2-ylpyrene;2-[2,3,5,6-tetradeuterio-4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyrene
CID 160963930
2,6-ditert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140869785

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline?
The IUPAC name of 6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline (CID 141395548) is 6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline.
What is the SMILES notation for 6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline?
The canonical SMILES for 6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline is CC(C)(C)c1ccc2c(-c3ccc4nc(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccccc5)c4c3)c3ccccc3c(-c3ccc4nc(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccccc5)c4c3)c2c1.
What is the InChIKey of 6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline?
The InChIKey is VNPAWWGGTVVHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H52N2/c1-80(2,3)57-34-39-64-69(44-57)77(56-33-41-71-68(43-56)66(48-16-8-5-9-17-48)46-73(82-71)59-36-29-54-27-25-50-19-13-21-52-31-38-63(59)79(54)75(50)52)61-23-11-10-22-60(61)76(64)55-32-40-70-67(42-55)65(47-14-6-4-7-15-47)45-72(81-70)58-35-28-53-26-24-49-18-12-20-51-30-37-62(58)78(53)74(49)51/h4-46H,1-3H3.
What are the key properties of 6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline?
6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline has a molecular weight of 1041.31 g/mol, XLogP of 22.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline is sourced from PubChem (CID 141395548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).