8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline

C72H46N4 — CID 146332581

IUPAC8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline
SMILESCc1cc(-c2nc(-c3ccc(-c4cccc5cccnc45)c(C)c3)c3cc(-c4ccc5ccc6cccc7ccc4c5c67)cc(-c4ccc5ccc6c7c5c4C=CC7CC=C6)c3n2)ccc1-c1cccc2cccnc12
InChIInChI=1S/C72H46N4/c1-41-37-51(27-29-54(41)60-17-5-13-49-15-7-35-73-68(49)60)70-63-40-53(56-31-23-47-21-19-43-9-3-11-45-25-33-58(56)66(47)64(43)45)39-62(57-32-24-48-22-20-44-10-4-12-46-26-34-59(57)67(48)65(44)46)71(63)76-72(75-70)52-28-30-55(42(2)38-52)61-18-6-14-50-16-8-36-74-69(50)61/h3-11,13-40,46H,12H2,1-2H3
InChIKeyXEHFCZJTWNGQTA-UHFFFAOYSA-N
MW967.19 g/mol
LogP18.92
Rot. Bonds6

About 8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline

8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline (PubChem CID 146332581) has the molecular formula C72H46N4 and a molecular weight of 967.19 g/mol. Its IUPAC name is 8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline.

Molecular Properties

Compound Name8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline
PubChem CID146332581
Molecular FormulaC72H46N4
Molecular Weight967.19 g/mol
Exact Mass966.37
IUPAC Name8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline
SMILESCc1cc(-c2nc(-c3ccc(-c4cccc5cccnc45)c(C)c3)c3cc(-c4ccc5ccc6cccc7ccc4c5c67)cc(-c4ccc5ccc6c7c5c4C=CC7CC=C6)c3n2)ccc1-c1cccc2cccnc12
InChIInChI=1S/C72H46N4/c1-41-37-51(27-29-54(41)60-17-5-13-49-15-7-35-73-68(49)60)70-63-40-53(56-31-23-47-21-19-43-9-3-11-45-25-33-58(56)66(47)64(43)45)39-62(57-32-24-48-22-20-44-10-4-12-46-26-34-59(57)67(48)65(44)46)71(63)76-72(75-70)52-28-30-55(42(2)38-52)61-18-6-14-50-16-8-36-74-69(50)61/h3-11,13-40,46H,12H2,1-2H3
InChIKeyXEHFCZJTWNGQTA-UHFFFAOYSA-N
XLogP18.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.19
LogP ≤ 518.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline with MolForge

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Related Compounds

2,4-bis(4-isoquinolin-1-ylphenyl)-6,8-di(pyren-1-yl)quinazoline;2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6,8-di(pyren-1-yl)quinazoline;6,8-di(pyren-1-yl)-2,4-bis(6-pyridin-3-yl-3-pyridinyl)quinazoline;6,8-di(pyren-1-yl)-2,4-bis(4-quinoxalin-2-ylphenyl)quinazoline
CID 158787750
4-(4-phenylphenyl)-6,8-di(pyren-1-yl)-2-(4-pyridin-2-ylphenyl)quinazoline
CID 146332327
8-[4-[6-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
CID 146230728
8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline
CID 146230600
8-[4-[1-[4,6-di(quinolin-8-yl)-1,3,5-triazin-2-yl]pyren-4-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
CID 58233366
8-[4-[6-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
CID 146230655
8-[4-(3-pyridin-3-ylphenyl)-6-[6-[4-(3-pyridin-3-ylphenyl)-6-quinolin-8-yl-1,3,5-triazin-2-yl]pyren-1-yl]-1,3,5-triazin-2-yl]quinoline
CID 146230726
8-[4-[6-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
CID 146230730
3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene
CID 90265006
4-[4-[4-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline
CID 137484607
2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130263080
3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole
CID 58645120

Frequently Asked Questions

What is the IUPAC name of 8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline?
The IUPAC name of 8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline (CID 146332581) is 8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline.
What is the SMILES notation for 8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline?
The canonical SMILES for 8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline is Cc1cc(-c2nc(-c3ccc(-c4cccc5cccnc45)c(C)c3)c3cc(-c4ccc5ccc6cccc7ccc4c5c67)cc(-c4ccc5ccc6c7c5c4C=CC7CC=C6)c3n2)ccc1-c1cccc2cccnc12.
What is the InChIKey of 8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline?
The InChIKey is XEHFCZJTWNGQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N4/c1-41-37-51(27-29-54(41)60-17-5-13-49-15-7-35-73-68(49)60)70-63-40-53(56-31-23-47-21-19-43-9-3-11-45-25-33-58(56)66(47)64(43)45)39-62(57-32-24-48-22-20-44-10-4-12-46-26-34-59(57)67(48)65(44)46)71(63)76-72(75-70)52-28-30-55(42(2)38-52)61-18-6-14-50-16-8-36-74-69(50)61/h3-11,13-40,46H,12H2,1-2H3.
What are the key properties of 8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline?
8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline has a molecular weight of 967.19 g/mol, XLogP of 18.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(8,8a-dihydropyren-1-yl)-2,4-bis(3-methyl-4-quinolin-8-ylphenyl)-6-pyren-1-ylquinazoline is sourced from PubChem (CID 146332581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).