[3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide

C47H70N2 — CID 87817995

About [3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817995) has the molecular formula C47H70N2 and a molecular weight of 663.09 g/mol. Its IUPAC name is [3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87817995
• Molecular Formula: C47H70N2
• Molecular Weight: 663.09 g/mol
• Exact Mass: 662.55
• IUPAC Name: [3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCC#CC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCC)c(CCC)c2)=C1
• InChI: InChI=1S/C47H70N2/c1-8-15-19-20-21-22-23-24-30-41-36-46(42-32-37(25-12-5)44(27-14-7)38(33-42)26-13-6)49(48)47(41)43-34-39(28-16-9-2)45(31-18-11-4)40(35-43)29-17-10-3/h32-36H,8-23,25-29,31H2,1-7H3
• InChIKey: RVFBXABZWKTONU-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 25.31 Ų
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.09
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87817995) is [3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCC#CC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCC)c(CCC)c2)=C1.

What is the InChIKey of [3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The InChIKey is RVFBXABZWKTONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H70N2/c1-8-15-19-20-21-22-23-24-30-41-36-46(42-32-37(25-12-5)44(27-14-7)38(33-42)26-13-6)49(48)47(41)43-34-39(28-16-9-2)45(31-18-11-4)40(35-43)29-17-10-3/h32-36H,8-23,25-29,31H2,1-7H3.

What are the key properties of [3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 663.09 g/mol, XLogP of 14.13, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).