4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline

C30H33N3 — CID 102075939

IUPAC4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline
SMILESCc1cc(Cc2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C30H33N3/c1-20(2)24-10-7-21(3)30-25(17-22(4)29(30)19-24)18-23-8-11-26(12-9-23)31-32-27-13-15-28(16-14-27)33(5)6/h7-17,19-20H,18H2,1-6H3/b32-31+
InChIKeyCMCKYFBWZSEVCR-QNEJGDQOSA-N
MW435.62 g/mol
LogP8.60
Rot. Bonds6

About 4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline

4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline (PubChem CID 102075939) has the molecular formula C30H33N3 and a molecular weight of 435.62 g/mol. Its IUPAC name is 4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline
PubChem CID102075939
Molecular FormulaC30H33N3
Molecular Weight435.62 g/mol
Exact Mass435.27
IUPAC Name4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline
SMILESCc1cc(Cc2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C30H33N3/c1-20(2)24-10-7-21(3)30-25(17-22(4)29(30)19-24)18-23-8-11-26(12-9-23)31-32-27-13-15-28(16-14-27)33(5)6/h7-17,19-20H,18H2,1-6H3/b32-31+
InChIKeyCMCKYFBWZSEVCR-QNEJGDQOSA-N
XLogP8.60
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline (CID 102075939) is 4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline is Cc1cc(Cc2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline?
The InChIKey is CMCKYFBWZSEVCR-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H33N3/c1-20(2)24-10-7-21(3)30-25(17-22(4)29(30)19-24)18-23-8-11-26(12-9-23)31-32-27-13-15-28(16-14-27)33(5)6/h7-17,19-20H,18H2,1-6H3/b32-31+.
What are the key properties of 4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline?
4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline has a molecular weight of 435.62 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline is sourced from PubChem (CID 102075939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).