1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine

C72H78N12 — CID 176876894

IUPAC1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine
SMILESCc1cncn1N(c1ccc(C(C)(C)C)cc1)c1cc(N(c2ccc(C(C)(C)C)cc2)n2cncc2C)c2ccc3c(N(c4ccc(C(C)(C)C)cc4)n4cncc4C)cc(N(c4ccc(C(C)(C)C)cc4)n4cncc4C)c4ccc1c2c43
InChIInChI=1S/C72H78N12/c1-47-39-73-43-77(47)81(55-25-17-51(18-26-55)69(5,6)7)63-37-64(82(78-44-74-40-48(78)2)56-27-19-52(20-28-56)70(8,9)10)60-35-36-62-66(84(80-46-76-42-50(80)4)58-31-23-54(24-32-58)72(14,15)16)38-65(61-34-33-59(63)67(60)68(61)62)83(79-45-75-41-49(79)3)57-29-21-53(22-30-57)71(11,12)13/h17-46H,1-16H3
InChIKeyJQTIMZYRMLBMEA-UHFFFAOYSA-N
MW1111.50 g/mol
LogP18.20
Rot. Bonds12

About 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176876894) has the molecular formula C72H78N12 and a molecular weight of 1111.50 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine
PubChem CID176876894
Molecular FormulaC72H78N12
Molecular Weight1111.50 g/mol
Exact Mass1110.65
IUPAC Name1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine
SMILESCc1cncn1N(c1ccc(C(C)(C)C)cc1)c1cc(N(c2ccc(C(C)(C)C)cc2)n2cncc2C)c2ccc3c(N(c4ccc(C(C)(C)C)cc4)n4cncc4C)cc(N(c4ccc(C(C)(C)C)cc4)n4cncc4C)c4ccc1c2c43
InChIInChI=1S/C72H78N12/c1-47-39-73-43-77(47)81(55-25-17-51(18-26-55)69(5,6)7)63-37-64(82(78-44-74-40-48(78)2)56-27-19-52(20-28-56)70(8,9)10)60-35-36-62-66(84(80-46-76-42-50(80)4)58-31-23-54(24-32-58)72(14,15)16)38-65(61-34-33-59(63)67(60)68(61)62)83(79-45-75-41-49(79)3)57-29-21-53(22-30-57)71(11,12)13/h17-46H,1-16H3
InChIKeyJQTIMZYRMLBMEA-UHFFFAOYSA-N
XLogP18.20
TPSA84.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.50
LogP ≤ 518.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine (CID 176876894) is 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine is Cc1cncn1N(c1ccc(C(C)(C)C)cc1)c1cc(N(c2ccc(C(C)(C)C)cc2)n2cncc2C)c2ccc3c(N(c4ccc(C(C)(C)C)cc4)n4cncc4C)cc(N(c4ccc(C(C)(C)C)cc4)n4cncc4C)c4ccc1c2c43.
What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine?
The InChIKey is JQTIMZYRMLBMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H78N12/c1-47-39-73-43-77(47)81(55-25-17-51(18-26-55)69(5,6)7)63-37-64(82(78-44-74-40-48(78)2)56-27-19-52(20-28-56)70(8,9)10)60-35-36-62-66(84(80-46-76-42-50(80)4)58-31-23-54(24-32-58)72(14,15)16)38-65(61-34-33-59(63)67(60)68(61)62)83(79-45-75-41-49(79)3)57-29-21-53(22-30-57)71(11,12)13/h17-46H,1-16H3.
What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine?
1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 1111.50 g/mol, XLogP of 18.20, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).