(1Z,4Z,10Z,14Z)-24-(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin

C51H33BrF12N4 — CID 102296620

About (1Z,4Z,10Z,14Z)-24-(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin

(1Z,4Z,10Z,14Z)-24-(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin (PubChem CID 102296620) has the molecular formula C51H33BrF12N4 and a molecular weight of 1009.73 g/mol. Its IUPAC name is (1Z,4Z,10Z,14Z)-24-(3-bromopropyl)-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-(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin
• PubChem CID: 102296620
• Molecular Formula: C51H33BrF12N4
• Molecular Weight: 1009.73 g/mol
• Exact Mass: 1008.17
• IUPAC Name: (1Z,4Z,10Z,14Z)-24-(3-bromopropyl)-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(n1CCCBr)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1
• InChI: InChI=1S/C51H33BrF12N4/c52-26-13-27-68-46-38(30-18-9-3-10-19-30)34-24-22-32(65-34)36(28-14-5-1-6-15-28)44-40(48(53,54)55)41(49(56,57)58)45(67-44)37(29-16-7-2-8-17-29)33-23-25-35(66-33)39(31-20-11-4-12-21-31)47(68)43(51(62,63)64)42(46)50(59,60)61/h1-12,14-25,65-67H,13,26-27H2/b36-32-,37-33-,38-34-,39-35-,44-36-,45-37-,46-38-,47-39-
• InChIKey: LWGQDTAVGCBQDL-LOKHDCSBSA-N
• XLogP: 11.64
• TPSA: 52.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.73
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z,10Z,14Z)-24-(3-bromopropyl)-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-(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin (CID 102296620) is (1Z,4Z,10Z,14Z)-24-(3-bromopropyl)-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-(3-bromopropyl)-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-(3-bromopropyl)-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(n1CCCBr)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1.

What is the InChIKey of (1Z,4Z,10Z,14Z)-24-(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin?

The InChIKey is LWGQDTAVGCBQDL-LOKHDCSBSA-N. The full InChI is InChI=1S/C51H33BrF12N4/c52-26-13-27-68-46-38(30-18-9-3-10-19-30)34-24-22-32(65-34)36(28-14-5-1-6-15-28)44-40(48(53,54)55)41(49(56,57)58)45(67-44)37(29-16-7-2-8-17-29)33-23-25-35(66-33)39(31-20-11-4-12-21-31)47(68)43(51(62,63)64)42(46)50(59,60)61/h1-12,14-25,65-67H,13,26-27H2/b36-32-,37-33-,38-34-,39-35-,44-36-,45-37-,46-38-,47-39-.

What are the key properties of (1Z,4Z,10Z,14Z)-24-(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin?

(1Z,4Z,10Z,14Z)-24-(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin has a molecular weight of 1009.73 g/mol, XLogP of 11.64, 7 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-(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin is sourced from PubChem (CID 102296620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).