1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine

C60H46F4N8 — CID 176876498

IUPAC1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine
SMILESCc1cccn1N(c1ccc(F)cc1)c1cc(N(c2ccc(F)cc2)n2cccc2C)c2ccc3c(N(c4ccc(F)cc4)n4cccc4C)cc(N(c4ccc(F)cc4)n4cccc4C)c4ccc1c2c43
InChIInChI=1S/C60H46F4N8/c1-39-9-5-33-65(39)69(47-21-13-43(61)14-22-47)55-37-56(70(66-34-6-10-40(66)2)48-23-15-44(62)16-24-48)52-31-32-54-58(72(68-36-8-12-42(68)4)50-27-19-46(64)20-28-50)38-57(53-30-29-51(55)59(52)60(53)54)71(67-35-7-11-41(67)3)49-25-17-45(63)18-26-49/h5-38H,1-4H3
InChIKeyKSVBYJZRKIZZRZ-UHFFFAOYSA-N
MW955.08 g/mol
LogP15.99
Rot. Bonds12

About 1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176876498) has the molecular formula C60H46F4N8 and a molecular weight of 955.08 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine
PubChem CID176876498
Molecular FormulaC60H46F4N8
Molecular Weight955.08 g/mol
Exact Mass954.38
IUPAC Name1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine
SMILESCc1cccn1N(c1ccc(F)cc1)c1cc(N(c2ccc(F)cc2)n2cccc2C)c2ccc3c(N(c4ccc(F)cc4)n4cccc4C)cc(N(c4ccc(F)cc4)n4cccc4C)c4ccc1c2c43
InChIInChI=1S/C60H46F4N8/c1-39-9-5-33-65(39)69(47-21-13-43(61)14-22-47)55-37-56(70(66-34-6-10-40(66)2)48-23-15-44(62)16-24-48)52-31-32-54-58(72(68-36-8-12-42(68)4)50-27-19-46(64)20-28-50)38-57(53-30-29-51(55)59(52)60(53)54)71(67-35-7-11-41(67)3)49-25-17-45(63)18-26-49/h5-38H,1-4H3
InChIKeyKSVBYJZRKIZZRZ-UHFFFAOYSA-N
XLogP15.99
TPSA32.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.08
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-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(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine (CID 176876498) is 1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine is Cc1cccn1N(c1ccc(F)cc1)c1cc(N(c2ccc(F)cc2)n2cccc2C)c2ccc3c(N(c4ccc(F)cc4)n4cccc4C)cc(N(c4ccc(F)cc4)n4cccc4C)c4ccc1c2c43.
What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine?
The InChIKey is KSVBYJZRKIZZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46F4N8/c1-39-9-5-33-65(39)69(47-21-13-43(61)14-22-47)55-37-56(70(66-34-6-10-40(66)2)48-23-15-44(62)16-24-48)52-31-32-54-58(72(68-36-8-12-42(68)4)50-27-19-46(64)20-28-50)38-57(53-30-29-51(55)59(52)60(53)54)71(67-35-7-11-41(67)3)49-25-17-45(63)18-26-49/h5-38H,1-4H3.
What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine?
1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 955.08 g/mol, XLogP of 15.99, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).