10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin

C36H17F8N5 — CID 162665419

IUPAC10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc([nH]4)c(-c4cccnc4)c4ccc2[nH]4)C=C3)c1F
InChIInChI=1S/C36H17F8N5/c37-16-12-17(38)34(42)31(33(16)41)29-24-5-3-20(46-24)21-4-6-25(47-21)30(32-35(43)18(39)13-19(40)36(32)44)27-10-8-23(49-27)28(15-2-1-11-45-14-15)22-7-9-26(29)48-22/h1-14,46,48-49H/b21-20-,28-22-,28-23-,29-24+,29-26+,30-25+,30-27+
InChIKeyVETFNFKRTWGWBO-GCMUTNQRSA-N
MW671.55 g/mol
LogP10.20
Rot. Bonds3

About 10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin

10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin (PubChem CID 162665419) has the molecular formula C36H17F8N5 and a molecular weight of 671.55 g/mol. Its IUPAC name is 10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
PubChem CID162665419
Molecular FormulaC36H17F8N5
Molecular Weight671.55 g/mol
Exact Mass671.14
IUPAC Name10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc([nH]4)c(-c4cccnc4)c4ccc2[nH]4)C=C3)c1F
InChIInChI=1S/C36H17F8N5/c37-16-12-17(38)34(42)31(33(16)41)29-24-5-3-20(46-24)21-4-6-25(47-21)30(32-35(43)18(39)13-19(40)36(32)44)27-10-8-23(49-27)28(15-2-1-11-45-14-15)22-7-9-26(29)48-22/h1-14,46,48-49H/b21-20-,28-22-,28-23-,29-24+,29-26+,30-25+,30-27+
InChIKeyVETFNFKRTWGWBO-GCMUTNQRSA-N
XLogP10.20
TPSA73.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.55
LogP ≤ 510.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The IUPAC name of 10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin (CID 162665419) is 10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin is Fc1cc(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc([nH]4)c(-c4cccnc4)c4ccc2[nH]4)C=C3)c1F.
What is the InChIKey of 10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The InChIKey is VETFNFKRTWGWBO-GCMUTNQRSA-N. The full InChI is InChI=1S/C36H17F8N5/c37-16-12-17(38)34(42)31(33(16)41)29-24-5-3-20(46-24)21-4-6-25(47-21)30(32-35(43)18(39)13-19(40)36(32)44)27-10-8-23(49-27)28(15-2-1-11-45-14-15)22-7-9-26(29)48-22/h1-14,46,48-49H/b21-20-,28-22-,28-23-,29-24+,29-26+,30-25+,30-27+.
What are the key properties of 10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin has a molecular weight of 671.55 g/mol, XLogP of 10.20, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-pyridin-3-yl-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 162665419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).