(1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin

C52H35BrF12N4 — CID 137284930

About (1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin

(1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin (PubChem CID 137284930) has the molecular formula C52H35BrF12N4 and a molecular weight of 1023.76 g/mol. Its IUPAC name is (1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin.

Molecular Properties

• Compound Name: (1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin
• PubChem CID: 137284930
• Molecular Formula: C52H35BrF12N4
• Molecular Weight: 1023.76 g/mol
• Exact Mass: 1022.19
• IUPAC Name: (1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin
• SMILES: FC(F)(F)c1c2[nH]c(c1C(F)(F)F)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1CCCCBr)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1
• InChI: InChI=1S/C52H35BrF12N4/c53-27-13-14-28-69-47-39(31-19-9-3-10-20-31)35-25-23-33(66-35)37(29-15-5-1-6-16-29)45-41(49(54,55)56)42(50(57,58)59)46(68-45)38(30-17-7-2-8-18-30)34-24-26-36(67-34)40(32-21-11-4-12-22-32)48(69)44(52(63,64)65)43(47)51(60,61)62/h1-12,15-26,66-68H,13-14,27-28H2/b37-33-,38-34-,39-35-,40-36-,45-37-,46-38-,47-39-,48-40-
• InChIKey: OIMOTTGMYJUCMJ-HHCYEGAWSA-N
• XLogP: 12.03
• TPSA: 52.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.76
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin?

The IUPAC name of (1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin (CID 137284930) is (1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin.

What is the SMILES notation for (1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin?

The canonical SMILES for (1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin is FC(F)(F)c1c2[nH]c(c1C(F)(F)F)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1CCCCBr)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1.

What is the InChIKey of (1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin?

The InChIKey is OIMOTTGMYJUCMJ-HHCYEGAWSA-N. The full InChI is InChI=1S/C52H35BrF12N4/c53-27-13-14-28-69-47-39(31-19-9-3-10-20-31)35-25-23-33(66-35)37(29-15-5-1-6-16-29)45-41(49(54,55)56)42(50(57,58)59)46(68-45)38(30-17-7-2-8-18-30)34-24-26-36(67-34)40(32-21-11-4-12-22-32)48(69)44(52(63,64)65)43(47)51(60,61)62/h1-12,15-26,66-68H,13-14,27-28H2/b37-33-,38-34-,39-35-,40-36-,45-37-,46-38-,47-39-,48-40-.

What are the key properties of (1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin?

(1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin has a molecular weight of 1023.76 g/mol, XLogP of 12.03, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin is sourced from PubChem (CID 137284930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).