ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide

C68H61Cl8N4Rh — CID 10975338

IUPACethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4[n-]c(c(Cl)c4Cl)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5[n-]c2c(Cl)c5Cl)C(Cl)=C4Cl)C(Cl)=C3Cl)cc1.[CH2-]Cc1ccccc1.[Rh+3]
InChIInChI=1S/C60H52Cl8N4.C8H9.Rh/c1-57(2,3)33-21-13-29(14-22-33)37-49-41(61)43(63)51(69-49)38(30-15-23-34(24-16-30)58(4,5)6)53-45(65)47(67)55(71-53)40(32-19-27-36(28-20-32)60(10,11)12)56-48(68)46(66)54(72-56)39(52-44(64)42(62)50(37)70-52)31-17-25-35(26-18-31)59(7,8)9;1-2-8-6-4-3-5-7-8;/h13-28H,1-12H3;3-7H,1-2H2;/q-2;-1;+3/b49-37-,50-37-,51-38-,52-39-,53-38-,54-39-,55-40-,56-40-;;
InChIKeyWNVSMAFCWWKDCK-YXERZAKESA-N
MW1320.79 g/mol
LogP22.71
Rot. Bonds5

About ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide

ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide (PubChem CID 10975338) has the molecular formula C68H61Cl8N4Rh and a molecular weight of 1320.79 g/mol. Its IUPAC name is ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide.

Molecular Properties

Compound Nameethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide
PubChem CID10975338
Molecular FormulaC68H61Cl8N4Rh
Molecular Weight1320.79 g/mol
Exact Mass1316.15
IUPAC Nameethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4[n-]c(c(Cl)c4Cl)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5[n-]c2c(Cl)c5Cl)C(Cl)=C4Cl)C(Cl)=C3Cl)cc1.[CH2-]Cc1ccccc1.[Rh+3]
InChIInChI=1S/C60H52Cl8N4.C8H9.Rh/c1-57(2,3)33-21-13-29(14-22-33)37-49-41(61)43(63)51(69-49)38(30-15-23-34(24-16-30)58(4,5)6)53-45(65)47(67)55(71-53)40(32-19-27-36(28-20-32)60(10,11)12)56-48(68)46(66)54(72-56)39(52-44(64)42(62)50(37)70-52)31-17-25-35(26-18-31)59(7,8)9;1-2-8-6-4-3-5-7-8;/h13-28H,1-12H3;3-7H,1-2H2;/q-2;-1;+3/b49-37-,50-37-,51-38-,52-39-,53-38-,54-39-,55-40-,56-40-;;
InChIKeyWNVSMAFCWWKDCK-YXERZAKESA-N
XLogP22.71
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001320.79
LogP ≤ 522.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin
CID 10975339
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
1-tert-butyl-4-(2,2-dibenzyl-3-phenylpropyl)benzene
CID 101188647
5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+)
CID 23629377
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
1-benzyl-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole
CID 47012747
4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene
CID 134507698
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008
2-(4-tert-butylphenyl)propan-2-yl-triphenylsilane
CID 164928453
1-(4-tert-butylphenyl)-2-chloro-4-phenylbenzene
CID 176866089
1,2-bis(4-tert-butylphenyl)naphthalene
CID 163894539
2-(4-tert-butylphenyl)-3-phenylmethoxypyridine
CID 174613488

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide?
The IUPAC name of ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide (CID 10975338) is ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide.
What is the SMILES notation for ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide?
The canonical SMILES for ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide is CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4[n-]c(c(Cl)c4Cl)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5[n-]c2c(Cl)c5Cl)C(Cl)=C4Cl)C(Cl)=C3Cl)cc1.[CH2-]Cc1ccccc1.[Rh+3].
What is the InChIKey of ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide?
The InChIKey is WNVSMAFCWWKDCK-YXERZAKESA-N. The full InChI is InChI=1S/C60H52Cl8N4.C8H9.Rh/c1-57(2,3)33-21-13-29(14-22-33)37-49-41(61)43(63)51(69-49)38(30-15-23-34(24-16-30)58(4,5)6)53-45(65)47(67)55(71-53)40(32-19-27-36(28-20-32)60(10,11)12)56-48(68)46(66)54(72-56)39(52-44(64)42(62)50(37)70-52)31-17-25-35(26-18-31)59(7,8)9;1-2-8-6-4-3-5-7-8;/h13-28H,1-12H3;3-7H,1-2H2;/q-2;-1;+3/b49-37-,50-37-,51-38-,52-39-,53-38-,54-39-,55-40-,56-40-;;.
What are the key properties of ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide?
ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide has a molecular weight of 1320.79 g/mol, XLogP of 22.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;rhodium(3+);5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloroporphyrin-22,24-diide is sourced from PubChem (CID 10975338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).