quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin

C53H33Cl4N5 — CID 175380370

IUPACquinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin
SMILESClc1ccc(-c2c(-c3ccc(Cl)cc3)c3c(-c4ccc(Cl)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(Cl)cc2)C=C6)[nH]5)C=C4)cc1.c1ccc2ncccc2c1
InChIInChI=1S/C44H26Cl4N4.C9H7N/c45-29-7-1-26(2-8-29)41-39-22-19-36(51-39)24-35-16-15-33(49-35)23-34-17-18-37(50-34)25-40-42(27-3-9-30(46)10-4-27)43(28-5-11-31(47)12-6-28)44(41)52(40)38-20-13-32(48)14-21-38;1-2-6-9-8(4-1)5-3-7-10-9/h1-25,49H;1-7H/b33-23-,34-23-,35-24-,36-24-,37-25-,40-25-,41-39-,44-41-;
InChIKeyABMVDISBWYPIKQ-WDLSFKHBSA-N
MW881.69 g/mol
LogP15.97
Rot. Bonds4

About quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin

quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin (PubChem CID 175380370) has the molecular formula C53H33Cl4N5 and a molecular weight of 881.69 g/mol. Its IUPAC name is quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin.

Molecular Properties

Compound Namequinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin
PubChem CID175380370
Molecular FormulaC53H33Cl4N5
Molecular Weight881.69 g/mol
Exact Mass879.15
IUPAC Namequinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin
SMILESClc1ccc(-c2c(-c3ccc(Cl)cc3)c3c(-c4ccc(Cl)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(Cl)cc2)C=C6)[nH]5)C=C4)cc1.c1ccc2ncccc2c1
InChIInChI=1S/C44H26Cl4N4.C9H7N/c45-29-7-1-26(2-8-29)41-39-22-19-36(51-39)24-35-16-15-33(49-35)23-34-17-18-37(50-34)25-40-42(27-3-9-30(46)10-4-27)43(28-5-11-31(47)12-6-28)44(41)52(40)38-20-13-32(48)14-21-38;1-2-6-9-8(4-1)5-3-7-10-9/h1-25,49H;1-7H/b33-23-,34-23-,35-24-,36-24-,37-25-,40-25-,41-39-,44-41-;
InChIKeyABMVDISBWYPIKQ-WDLSFKHBSA-N
XLogP15.97
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.69
LogP ≤ 515.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin?
The IUPAC name of quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin (CID 175380370) is quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin.
What is the SMILES notation for quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin?
The canonical SMILES for quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin is Clc1ccc(-c2c(-c3ccc(Cl)cc3)c3c(-c4ccc(Cl)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(Cl)cc2)C=C6)[nH]5)C=C4)cc1.c1ccc2ncccc2c1.
What is the InChIKey of quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin?
The InChIKey is ABMVDISBWYPIKQ-WDLSFKHBSA-N. The full InChI is InChI=1S/C44H26Cl4N4.C9H7N/c45-29-7-1-26(2-8-29)41-39-22-19-36(51-39)24-35-16-15-33(49-35)23-34-17-18-37(50-34)25-40-42(27-3-9-30(46)10-4-27)43(28-5-11-31(47)12-6-28)44(41)52(40)38-20-13-32(48)14-21-38;1-2-6-9-8(4-1)5-3-7-10-9/h1-25,49H;1-7H/b33-23-,34-23-,35-24-,36-24-,37-25-,40-25-,41-39-,44-41-;.
What are the key properties of quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin?
quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin has a molecular weight of 881.69 g/mol, XLogP of 15.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin is sourced from PubChem (CID 175380370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).