2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin

C44H13Cl17N4 — CID 142043126

IUPAC2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin
SMILESClC1=C(Cl)c2nc1c(Cl)c1[nH]c(c(Cl)c1Cl)c(-c1c(Cl)cccc1Cl)c1nc(c(-c3c(Cl)cccc3Cl)c3c(Cl)c(Cl)c(c2Cl)n3Cl)C(c2c(Cl)cccc2Cl)=C1c1c(Cl)cccc1Cl
InChIInChI=1S/C44H13Cl17N4/c45-13-5-1-6-14(46)21(13)25-26(22-15(47)7-2-8-16(22)48)38-28(24-19(51)11-4-12-20(24)52)43-33(57)34(58)44(65(43)61)36(60)42-32(56)31(55)41(64-42)35(59)40-30(54)29(53)39(63-40)27(37(25)62-38)23-17(49)9-3-10-18(23)50/h1-12,63H/b37-27-,38-28-,39-27-,40-35+,41-35+,42-36+,43-28-,44-36+
InChIKeyKFNPSDWXPPROBZ-OYPJXDIBSA-N
MW1200.32 g/mol
LogP21.58
Rot. Bonds4

About 2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin

2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin (PubChem CID 142043126) has the molecular formula C44H13Cl17N4 and a molecular weight of 1200.32 g/mol. Its IUPAC name is 2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin.

Molecular Properties

Compound Name2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin
PubChem CID142043126
Molecular FormulaC44H13Cl17N4
Molecular Weight1200.32 g/mol
Exact Mass1191.58
IUPAC Name2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin
SMILESClC1=C(Cl)c2nc1c(Cl)c1[nH]c(c(Cl)c1Cl)c(-c1c(Cl)cccc1Cl)c1nc(c(-c3c(Cl)cccc3Cl)c3c(Cl)c(Cl)c(c2Cl)n3Cl)C(c2c(Cl)cccc2Cl)=C1c1c(Cl)cccc1Cl
InChIInChI=1S/C44H13Cl17N4/c45-13-5-1-6-14(46)21(13)25-26(22-15(47)7-2-8-16(22)48)38-28(24-19(51)11-4-12-20(24)52)43-33(57)34(58)44(65(43)61)36(60)42-32(56)31(55)41(64-42)35(59)40-30(54)29(53)39(63-40)27(37(25)62-38)23-17(49)9-3-10-18(23)50/h1-12,63H/b37-27-,38-28-,39-27-,40-35+,41-35+,42-36+,43-28-,44-36+
InChIKeyKFNPSDWXPPROBZ-OYPJXDIBSA-N
XLogP21.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001200.32
LogP ≤ 521.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin?
The IUPAC name of 2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin (CID 142043126) is 2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin.
What is the SMILES notation for 2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin?
The canonical SMILES for 2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin is ClC1=C(Cl)c2nc1c(Cl)c1[nH]c(c(Cl)c1Cl)c(-c1c(Cl)cccc1Cl)c1nc(c(-c3c(Cl)cccc3Cl)c3c(Cl)c(Cl)c(c2Cl)n3Cl)C(c2c(Cl)cccc2Cl)=C1c1c(Cl)cccc1Cl.
What is the InChIKey of 2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin?
The InChIKey is KFNPSDWXPPROBZ-OYPJXDIBSA-N. The full InChI is InChI=1S/C44H13Cl17N4/c45-13-5-1-6-14(46)21(13)25-26(22-15(47)7-2-8-16(22)48)38-28(24-19(51)11-4-12-20(24)52)43-33(57)34(58)44(65(43)61)36(60)42-32(56)31(55)41(64-42)35(59)40-30(54)29(53)39(63-40)27(37(25)62-38)23-17(49)9-3-10-18(23)50/h1-12,63H/b37-27-,38-28-,39-27-,40-35+,41-35+,42-36+,43-28-,44-36+.
What are the key properties of 2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin?
2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin has a molecular weight of 1200.32 g/mol, XLogP of 21.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7,8,10,12,13,23-nonachloro-15,17,18,20-tetrakis(2,6-dichlorophenyl)-21H-porphyrin is sourced from PubChem (CID 142043126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).