10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin

C45H20F10N4O — CID 136818617

IUPAC10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1c(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(-c5cc6ccccc6o5)cc4)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C45H20F10N4O/c46-36-34(37(47)41(51)44(54)40(36)50)32-25-11-9-21(56-25)22-10-12-26(57-22)33(35-38(48)42(52)45(55)43(53)39(35)49)28-16-14-24(59-28)31(23-13-15-27(32)58-23)19-7-5-18(6-8-19)30-17-20-3-1-2-4-29(20)60-30/h1-17,56,58-59H/b22-21-,31-23-,31-24-,32-25+,32-27+,33-26+,33-28+
InChIKeyRNHCLRFFYLGKSW-VOLKZREISA-N
MW822.66 g/mol
LogP13.50
Rot. Bonds4

About 10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin

10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin (PubChem CID 136818617) has the molecular formula C45H20F10N4O and a molecular weight of 822.66 g/mol. Its IUPAC name is 10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
PubChem CID136818617
Molecular FormulaC45H20F10N4O
Molecular Weight822.66 g/mol
Exact Mass822.15
IUPAC Name10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1c(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(-c5cc6ccccc6o5)cc4)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C45H20F10N4O/c46-36-34(37(47)41(51)44(54)40(36)50)32-25-11-9-21(56-25)22-10-12-26(57-22)33(35-38(48)42(52)45(55)43(53)39(35)49)28-16-14-24(59-28)31(23-13-15-27(32)58-23)19-7-5-18(6-8-19)30-17-20-3-1-2-4-29(20)60-30/h1-17,56,58-59H/b22-21-,31-23-,31-24-,32-25+,32-27+,33-26+,33-28+
InChIKeyRNHCLRFFYLGKSW-VOLKZREISA-N
XLogP13.50
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.66
LogP ≤ 513.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

15-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]-5,10-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
CID 137265355
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 100930941
4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile
CID 136859879
2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102382676
2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene
CID 177390418
4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline
CID 102436825
5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;hydrochloride
CID 172772956
iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
CID 175795325
4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 136814732
5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin
CID 136825566
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
CID 100914019
4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 136915978

Frequently Asked Questions

What is the IUPAC name of 10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin?
The IUPAC name of 10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin (CID 136818617) is 10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin is Fc1c(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(-c5cc6ccccc6o5)cc4)c4ccc2[nH]4)C=C3)c(F)c1F.
What is the InChIKey of 10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin?
The InChIKey is RNHCLRFFYLGKSW-VOLKZREISA-N. The full InChI is InChI=1S/C45H20F10N4O/c46-36-34(37(47)41(51)44(54)40(36)50)32-25-11-9-21(56-25)22-10-12-26(57-22)33(35-38(48)42(52)45(55)43(53)39(35)49)28-16-14-24(59-28)31(23-13-15-27(32)58-23)19-7-5-18(6-8-19)30-17-20-3-1-2-4-29(20)60-30/h1-17,56,58-59H/b22-21-,31-23-,31-24-,32-25+,32-27+,33-26+,33-28+.
What are the key properties of 10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin?
10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin has a molecular weight of 822.66 g/mol, XLogP of 13.50, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(1-benzofuran-2-yl)phenyl]-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 136818617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).