1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine

C77H55N11 — CID 176881193

IUPAC1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine
SMILESCc1ccccc1N(c1cccc2ncccc12)c1cc(N(c2ccccc2C)c2cccc3nccnc23)c2ccc3c(N(c4ccccc4C)c4cccc5nccnc45)cc(N(c4ccccc4C)c4cccc5nccnc45)c4ccc1c2c43
InChIInChI=1S/C77H55N11/c1-48-18-5-9-27-61(48)85(65-31-13-23-57-52(65)22-17-39-78-57)69-46-70(86(62-28-10-6-19-49(62)2)66-32-14-24-58-75(66)82-43-40-79-58)54-37-38-56-72(88(64-30-12-8-21-51(64)4)68-34-16-26-60-77(68)84-45-42-81-60)47-71(55-36-35-53(69)73(54)74(55)56)87(63-29-11-7-20-50(63)3)67-33-15-25-59-76(67)83-44-41-80-59/h5-47H,1-4H3
InChIKeyBEADZLFYIOZKAL-UHFFFAOYSA-N
MW1134.36 g/mol
LogP20.07
Rot. Bonds12

About 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176881193) has the molecular formula C77H55N11 and a molecular weight of 1134.36 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine
PubChem CID176881193
Molecular FormulaC77H55N11
Molecular Weight1134.36 g/mol
Exact Mass1133.46
IUPAC Name1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine
SMILESCc1ccccc1N(c1cccc2ncccc12)c1cc(N(c2ccccc2C)c2cccc3nccnc23)c2ccc3c(N(c4ccccc4C)c4cccc5nccnc45)cc(N(c4ccccc4C)c4cccc5nccnc45)c4ccc1c2c43
InChIInChI=1S/C77H55N11/c1-48-18-5-9-27-61(48)85(65-31-13-23-57-52(65)22-17-39-78-57)69-46-70(86(62-28-10-6-19-49(62)2)66-32-14-24-58-75(66)82-43-40-79-58)54-37-38-56-72(88(64-30-12-8-21-51(64)4)68-34-16-26-60-77(68)84-45-42-81-60)47-71(55-36-35-53(69)73(54)74(55)56)87(63-29-11-7-20-50(63)3)67-33-15-25-59-76(67)83-44-41-80-59/h5-47H,1-4H3
InChIKeyBEADZLFYIOZKAL-UHFFFAOYSA-N
XLogP20.07
TPSA103.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.36
LogP ≤ 520.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine (CID 176881193) is 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine is Cc1ccccc1N(c1cccc2ncccc12)c1cc(N(c2ccccc2C)c2cccc3nccnc23)c2ccc3c(N(c4ccccc4C)c4cccc5nccnc45)cc(N(c4ccccc4C)c4cccc5nccnc45)c4ccc1c2c43.
What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine?
The InChIKey is BEADZLFYIOZKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H55N11/c1-48-18-5-9-27-61(48)85(65-31-13-23-57-52(65)22-17-39-78-57)69-46-70(86(62-28-10-6-19-49(62)2)66-32-14-24-58-75(66)82-43-40-79-58)54-37-38-56-72(88(64-30-12-8-21-51(64)4)68-34-16-26-60-77(68)84-45-42-81-60)47-71(55-36-35-53(69)73(54)74(55)56)87(63-29-11-7-20-50(63)3)67-33-15-25-59-76(67)83-44-41-80-59/h5-47H,1-4H3.
What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine?
1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 1134.36 g/mol, XLogP of 20.07, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-3-N-quinolin-5-yl-1-N,6-N,8-N-tri(quinoxalin-5-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176881193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).