4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine

C42H42N2 — CID 171053101

IUPAC4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine
SMILESCCCCCCc1ccccc1-c1ccc2c3ccc(-c4ccc(C(C)(C)C)cc4)c4cc(N)cc(c5cc(N)cc1c25)c43
InChIInChI=1S/C42H42N2/c1-5-6-7-8-11-26-12-9-10-13-31(26)33-19-21-35-34-20-18-32(27-14-16-28(17-15-27)42(2,3)4)36-22-29(43)24-38(40(34)36)39-25-30(44)23-37(33)41(35)39/h9-10,12-25H,5-8,11,43-44H2,1-4H3
InChIKeyYMFLBMOOTPCNPU-UHFFFAOYSA-N
MW574.81 g/mol
LogP11.66
Rot. Bonds7

About 4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine

4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine (PubChem CID 171053101) has the molecular formula C42H42N2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine
PubChem CID171053101
Molecular FormulaC42H42N2
Molecular Weight574.81 g/mol
Exact Mass574.33
IUPAC Name4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine
SMILESCCCCCCc1ccccc1-c1ccc2c3ccc(-c4ccc(C(C)(C)C)cc4)c4cc(N)cc(c5cc(N)cc1c25)c43
InChIInChI=1S/C42H42N2/c1-5-6-7-8-11-26-12-9-10-13-31(26)33-19-21-35-34-20-18-32(27-14-16-28(17-15-27)42(2,3)4)36-22-29(43)24-38(40(34)36)39-25-30(44)23-37(33)41(35)39/h9-10,12-25H,5-8,11,43-44H2,1-4H3
InChIKeyYMFLBMOOTPCNPU-UHFFFAOYSA-N
XLogP11.66
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-dodecylphenyl)naphthalen-1-amine
CID 67724927
4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine
CID 175939936
gold;1-pentyl-2-phenylbenzene
CID 174945702
2-tetradecylaniline
CID 22218918
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
formonitrile;1-pentyl-2-phenylbenzene
CID 67877805
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine?
The IUPAC name of 4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine (CID 171053101) is 4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine?
The canonical SMILES for 4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine is CCCCCCc1ccccc1-c1ccc2c3ccc(-c4ccc(C(C)(C)C)cc4)c4cc(N)cc(c5cc(N)cc1c25)c43.
What is the InChIKey of 4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine?
The InChIKey is YMFLBMOOTPCNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2/c1-5-6-7-8-11-26-12-9-10-13-31(26)33-19-21-35-34-20-18-32(27-14-16-28(17-15-27)42(2,3)4)36-22-29(43)24-38(40(34)36)39-25-30(44)23-37(33)41(35)39/h9-10,12-25H,5-8,11,43-44H2,1-4H3.
What are the key properties of 4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine?
4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine has a molecular weight of 574.81 g/mol, XLogP of 11.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine is sourced from PubChem (CID 171053101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).