7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine

C72H60N2 — CID 129062889

IUPAC7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine
SMILESCc1ccc(N(c2c(-c3ccccc3)ccc(-c3ccccc3)c2C)c2cc(N(c3ccc(C)cc3)c3c(-c4ccccc4)ccc(-c4ccccc4)c3C)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)cc1
InChIInChI=1S/C72H60N2/c1-47-28-34-58(35-29-47)73(70-49(3)60(51-20-12-8-13-21-51)40-42-62(70)53-24-16-10-17-25-53)66-46-67(65-39-33-56-45-57(72(5,6)7)44-55-32-38-64(66)69(65)68(55)56)74(59-36-30-48(2)31-37-59)71-50(4)61(52-22-14-9-15-23-52)41-43-63(71)54-26-18-11-19-27-54/h8-46H,1-7H3
InChIKeyCYIBYIVSHMKRAO-UHFFFAOYSA-N
MW953.29 g/mol
LogP20.72
Rot. Bonds10

About 7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine (PubChem CID 129062889) has the molecular formula C72H60N2 and a molecular weight of 953.29 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine.

Molecular Properties

Compound Name7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine
PubChem CID129062889
Molecular FormulaC72H60N2
Molecular Weight953.29 g/mol
Exact Mass952.48
IUPAC Name7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine
SMILESCc1ccc(N(c2c(-c3ccccc3)ccc(-c3ccccc3)c2C)c2cc(N(c3ccc(C)cc3)c3c(-c4ccccc4)ccc(-c4ccccc4)c3C)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)cc1
InChIInChI=1S/C72H60N2/c1-47-28-34-58(35-29-47)73(70-49(3)60(51-20-12-8-13-21-51)40-42-62(70)53-24-16-10-17-25-53)66-46-67(65-39-33-56-45-57(72(5,6)7)44-55-32-38-64(66)69(65)68(55)56)74(59-36-30-48(2)31-37-59)71-50(4)61(52-22-14-9-15-23-52)41-43-63(71)54-26-18-11-19-27-54/h8-46H,1-7H3
InChIKeyCYIBYIVSHMKRAO-UHFFFAOYSA-N
XLogP20.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.29
LogP ≤ 520.72
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

7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062877
7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-bis(2-phenylphenyl)pyrene-1,3-diamine
CID 129062879
3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062664
7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine
CID 129062898
1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323056
7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine
CID 122578933
1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062810
4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile
CID 129074156
1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine
CID 59309194
7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 88951682
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 129062943

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine?
The IUPAC name of 7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine (CID 129062889) is 7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine.
What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine?
The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine is Cc1ccc(N(c2c(-c3ccccc3)ccc(-c3ccccc3)c2C)c2cc(N(c3ccc(C)cc3)c3c(-c4ccccc4)ccc(-c4ccccc4)c3C)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)cc1.
What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine?
The InChIKey is CYIBYIVSHMKRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60N2/c1-47-28-34-58(35-29-47)73(70-49(3)60(51-20-12-8-13-21-51)40-42-62(70)53-24-16-10-17-25-53)66-46-67(65-39-33-56-45-57(72(5,6)7)44-55-32-38-64(66)69(65)68(55)56)74(59-36-30-48(2)31-37-59)71-50(4)61(52-22-14-9-15-23-52)41-43-63(71)54-26-18-11-19-27-54/h8-46H,1-7H3.
What are the key properties of 7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine?
7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine has a molecular weight of 953.29 g/mol, XLogP of 20.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 129062889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).