VZWMWKTXYPUESK-UHFFFAOYSA-N

C₅₀H₆₀F₆N₄ — CID 152744726

About VZWMWKTXYPUESK-UHFFFAOYSA-N

VZWMWKTXYPUESK-UHFFFAOYSA-N (PubChem CID 152744726) has the molecular formula C₅₀H₆₀F₆N₄ and a molecular weight of 831.05 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin.

Molecular Properties

• Compound Name: VZWMWKTXYPUESK-UHFFFAOYSA-N
• PubChem CID: 152744726
• Molecular Formula: C₅₀H₆₀F₆N₄
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.47
• IUPAC Name: 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin
• SMILES: CCC1=C(CC)C2(CC)NC1(CC)C=c1ccc([nH]1)=CC1=NC(c3ccc(C(F)(F)F)cc3)(C=C1)CC1(c3ccc(C(F)(F)F)cc3)NC(CC)(C(CC)=C1CC)C2CC
• InChI: InChI=1S/C50H60F6N4/c1-9-39-40(10-2)46(15-7)43(13-5)47(16-8)41(11-3)42(12-4)48(60-47,33-19-23-35(24-20-33)50(54,55)56)31-45(32-17-21-34(22-18-32)49(51,52)53)28-27-37(58-45)29-36-25-26-38(57-36)30-44(39,14-6)59-46/h17-30,43,57,59-60H,9-16,31H2,1-8H3
• InChIKey: VEBYNPJRGSDYCG-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 52.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of VZWMWKTXYPUESK-UHFFFAOYSA-N?

The IUPAC name of VZWMWKTXYPUESK-UHFFFAOYSA-N (CID 152744726) is 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin.

What is the SMILES notation for VZWMWKTXYPUESK-UHFFFAOYSA-N?

The canonical SMILES for VZWMWKTXYPUESK-UHFFFAOYSA-N is CCC1=C(CC)C2(CC)NC1(CC)C=c1ccc([nH]1)=CC1=NC(c3ccc(C(F)(F)F)cc3)(C=C1)CC1(c3ccc(C(F)(F)F)cc3)NC(CC)(C(CC)=C1CC)C2CC.

What is the InChIKey of VZWMWKTXYPUESK-UHFFFAOYSA-N?

The InChIKey is VEBYNPJRGSDYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60F6N4/c1-9-39-40(10-2)46(15-7)43(13-5)47(16-8)41(11-3)42(12-4)48(60-47,33-19-23-35(24-20-33)50(54,55)56)31-45(32-17-21-34(22-18-32)49(51,52)53)28-27-37(58-45)29-36-25-26-38(57-36)30-44(39,14-6)59-46/h17-30,43,57,59-60H,9-16,31H2,1-8H3.

What are the key properties of VZWMWKTXYPUESK-UHFFFAOYSA-N?

VZWMWKTXYPUESK-UHFFFAOYSA-N has a molecular weight of 831.05 g/mol, XLogP of 11.73, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for VZWMWKTXYPUESK-UHFFFAOYSA-N is sourced from PubChem (CID 152744726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152744726 — identifiers, structure, computed properties (public domain)

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