10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide

C33H27F2N5O — CID 122678497

IUPAC10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide
SMILESNC(=O)c1c2nc(c(-c3ccccc3F)c3ccc(cc4nc(c(C5=C(F)CCC=C5)c5ccc1[nH]5)CC4)[nH]3)CC2
InChIInChI=1S/C33H27F2N5O/c34-22-7-3-1-5-20(22)30-24-11-9-18(37-24)17-19-10-12-25(38-19)31(21-6-2-4-8-23(21)35)27-14-16-29(40-27)32(33(36)41)28-15-13-26(30)39-28/h1-3,5-7,9,11,14,16-17,37,40H,4,8,10,12-13,15H2,(H2,36,41)/b18-17-,19-17-,30-24-,30-26-,31-25-,31-27-,32-28+,32-29+
InChIKeyITUPGHXAVYWEJL-JADVJRHPSA-N
MW547.61 g/mol
LogP6.82
Rot. Bonds3

About 10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide

10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide (PubChem CID 122678497) has the molecular formula C33H27F2N5O and a molecular weight of 547.61 g/mol. Its IUPAC name is 10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide.

Molecular Properties

Compound Name10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide
PubChem CID122678497
Molecular FormulaC33H27F2N5O
Molecular Weight547.61 g/mol
Exact Mass547.22
IUPAC Name10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide
SMILESNC(=O)c1c2nc(c(-c3ccccc3F)c3ccc(cc4nc(c(C5=C(F)CCC=C5)c5ccc1[nH]5)CC4)[nH]3)CC2
InChIInChI=1S/C33H27F2N5O/c34-22-7-3-1-5-20(22)30-24-11-9-18(37-24)17-19-10-12-25(38-19)31(21-6-2-4-8-23(21)35)27-14-16-29(40-27)32(33(36)41)28-15-13-26(30)39-28/h1-3,5-7,9,11,14,16-17,37,40H,4,8,10,12-13,15H2,(H2,36,41)/b18-17-,19-17-,30-24-,30-26-,31-25-,31-27-,32-28+,32-29+
InChIKeyITUPGHXAVYWEJL-JADVJRHPSA-N
XLogP6.82
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide?
The IUPAC name of 10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide (CID 122678497) is 10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide.
What is the SMILES notation for 10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide?
The canonical SMILES for 10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide is NC(=O)c1c2nc(c(-c3ccccc3F)c3ccc(cc4nc(c(C5=C(F)CCC=C5)c5ccc1[nH]5)CC4)[nH]3)CC2.
What is the InChIKey of 10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide?
The InChIKey is ITUPGHXAVYWEJL-JADVJRHPSA-N. The full InChI is InChI=1S/C33H27F2N5O/c34-22-7-3-1-5-20(22)30-24-11-9-18(37-24)17-19-10-12-25(38-19)31(21-6-2-4-8-23(21)35)27-14-16-29(40-27)32(33(36)41)28-15-13-26(30)39-28/h1-3,5-7,9,11,14,16-17,37,40H,4,8,10,12-13,15H2,(H2,36,41)/b18-17-,19-17-,30-24-,30-26-,31-25-,31-27-,32-28+,32-29+.
What are the key properties of 10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide?
10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 6.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-fluorocyclohexa-1,5-dien-1-yl)-20-(2-fluorophenyl)-2,3,12,13,22,24-hexahydroporphyrin-5-carboxamide is sourced from PubChem (CID 122678497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).