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

C96H110N4 — CID 167403972

IUPAC1-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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc4c(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C96H110N4/c1-89(2,3)63-25-41-71(42-26-63)97(72-43-27-64(28-44-72)90(4,5)6)83-61-84(98(73-45-29-65(30-46-73)91(7,8)9)74-47-31-66(32-48-74)92(10,11)12)80-59-60-82-86(100(77-53-37-69(38-54-77)95(19,20)21)78-55-39-70(40-56-78)96(22,23)24)62-85(81-58-57-79(83)87(80)88(81)82)99(75-49-33-67(34-50-75)93(13,14)15)76-51-35-68(36-52-76)94(16,17)18/h25-62H,1-24H3
InChIKeyROAORRMGQQUGLV-UHFFFAOYSA-N
MW1319.96 g/mol
LogP28.84
Rot. Bonds12

About 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

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 (PubChem CID 167403972) has the molecular formula C96H110N4 and a molecular weight of 1319.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID167403972
Molecular FormulaC96H110N4
Molecular Weight1319.96 g/mol
Exact Mass1318.87
IUPAC Name1-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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc4c(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C96H110N4/c1-89(2,3)63-25-41-71(42-26-63)97(72-43-27-64(28-44-72)90(4,5)6)83-61-84(98(73-45-29-65(30-46-73)91(7,8)9)74-47-31-66(32-48-74)92(10,11)12)80-59-60-82-86(100(77-53-37-69(38-54-77)95(19,20)21)78-55-39-70(40-56-78)96(22,23)24)62-85(81-58-57-79(83)87(80)88(81)82)99(75-49-33-67(34-50-75)93(13,14)15)76-51-35-68(36-52-76)94(16,17)18/h25-62H,1-24H3
InChIKeyROAORRMGQQUGLV-UHFFFAOYSA-N
XLogP28.84
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001319.96
LogP ≤ 528.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine
CID 118581671
1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,4-dimethyl-3-pyridinyl)pyrene-1,3,6,8-tetramine
CID 176876788
1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine
CID 176876733
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
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(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383913
4-(4-tert-butyl-N-[6-(N-(4-tert-butylphenyl)-4-cyanoanilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile
CID 174040199
18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine
CID 59399037
12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 90869700
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,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 155793498

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc4c(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 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?
The InChIKey is ROAORRMGQQUGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H110N4/c1-89(2,3)63-25-41-71(42-26-63)97(72-43-27-64(28-44-72)90(4,5)6)83-61-84(98(73-45-29-65(30-46-73)91(7,8)9)74-47-31-66(32-48-74)92(10,11)12)80-59-60-82-86(100(77-53-37-69(38-54-77)95(19,20)21)78-55-39-70(40-56-78)96(22,23)24)62-85(81-58-57-79(83)87(80)88(81)82)99(75-49-33-67(34-50-75)93(13,14)15)76-51-35-68(36-52-76)94(16,17)18/h25-62H,1-24H3.
What are the key properties of 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?
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 has a molecular weight of 1319.96 g/mol, XLogP of 28.84, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167403972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).