1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C78H104N2 — CID 155793498

IUPAC1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3c(C(C)C)cc(N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1c2c34
InChIInChI=1S/C78H104N2/c1-47(2)65-45-67(79(57-37-49(71(5,6)7)33-50(38-57)72(8,9)10)58-39-51(73(11,12)13)34-52(40-58)74(14,15)16)63-32-30-62-66(48(3)4)46-68(64-31-29-61(65)69(63)70(62)64)80(59-41-53(75(17,18)19)35-54(42-59)76(20,21)22)60-43-55(77(23,24)25)36-56(44-60)78(26,27)28/h29-48H,1-28H3
InChIKeyCAWYLVIGQZFHCD-UHFFFAOYSA-N
MW1069.70 g/mol
LogP24.15
Rot. Bonds8

About 1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 155793498) has the molecular formula C78H104N2 and a molecular weight of 1069.70 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID155793498
Molecular FormulaC78H104N2
Molecular Weight1069.70 g/mol
Exact Mass1068.82
IUPAC Name1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3c(C(C)C)cc(N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1c2c34
InChIInChI=1S/C78H104N2/c1-47(2)65-45-67(79(57-37-49(71(5,6)7)33-50(38-57)72(8,9)10)58-39-51(73(11,12)13)34-52(40-58)74(14,15)16)63-32-30-62-66(48(3)4)46-68(64-31-29-61(65)69(63)70(62)64)80(59-41-53(75(17,18)19)35-54(42-59)76(20,21)22)60-43-55(77(23,24)25)36-56(44-60)78(26,27)28/h29-48H,1-28H3
InChIKeyCAWYLVIGQZFHCD-UHFFFAOYSA-N
XLogP24.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.70
LogP ≤ 524.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,6-N,6-N-tetrakis[3,5-bis(trimethylsilyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dicyclohexylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 164954831
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine
CID 164817666
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146497189
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-tert-butylphenyl)pyrene-1,3,6,8-tetramine
CID 167403972
1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine
CID 176876913
1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 88598753
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062772
1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine
CID 176881153
4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
CID 122416635
1-N,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 138572558
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 145436467
1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 88871273

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 155793498) is 1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3c(C(C)C)cc(N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1c2c34.
What is the InChIKey of 1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is CAWYLVIGQZFHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H104N2/c1-47(2)65-45-67(79(57-37-49(71(5,6)7)33-50(38-57)72(8,9)10)58-39-51(73(11,12)13)34-52(40-58)74(14,15)16)63-32-30-62-66(48(3)4)46-68(64-31-29-61(65)69(63)70(62)64)80(59-41-53(75(17,18)19)35-54(42-59)76(20,21)22)60-43-55(77(23,24)25)36-56(44-60)78(26,27)28/h29-48H,1-28H3.
What are the key properties of 1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1069.70 g/mol, XLogP of 24.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 155793498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).