CID 10677238

C59H56N5OZn — CID 10677238

IUPAC—
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(/C=C/c5ccc(N([O])C(C)(C)C)cc5)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C59H56N5O.Zn/c1-33-27-36(4)53(37(5)28-33)56-47-21-19-45(60-47)44(18-15-42-13-16-43(17-14-42)64(65)59(10,11)12)46-20-22-48(61-46)57(54-38(6)29-34(2)30-39(54)7)50-24-26-52(63-50)58(51-25-23-49(56)62-51)55-40(8)31-35(3)32-41(55)9;/h13-32H,1-12H3;/q-2;+2/b18-15+,45-44-,46-44-,56-47+,56-49+,57-48+,57-50+,58-51+,58-52+;
InChIKeyIPWSUBKUQASMCC-HGRYAZFSSA-N
MW916.52 g/mol
LogP14.81
Rot. Bonds6

About CID 10677238

CID 10677238 (PubChem CID 10677238) has the molecular formula C59H56N5OZn and a molecular weight of 916.52 g/mol.

Molecular Properties

Compound NameCID 10677238
PubChem CID10677238
Molecular FormulaC59H56N5OZn
Molecular Weight916.52 g/mol
Exact Mass914.38
IUPAC Name—
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(/C=C/c5ccc(N([O])C(C)(C)C)cc5)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C59H56N5O.Zn/c1-33-27-36(4)53(37(5)28-33)56-47-21-19-45(60-47)44(18-15-42-13-16-43(17-14-42)64(65)59(10,11)12)46-20-22-48(61-46)57(54-38(6)29-34(2)30-39(54)7)50-24-26-52(63-50)58(51-25-23-49(56)62-51)55-40(8)31-35(3)32-41(55)9;/h13-32H,1-12H3;/q-2;+2/b18-15+,45-44-,46-44-,56-47+,56-49+,57-48+,57-50+,58-51+,58-52+;
InChIKeyIPWSUBKUQASMCC-HGRYAZFSSA-N
XLogP14.81
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.52
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 11468703
copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde
CID 11319652
zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide
CID 16742094
zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol
CID 16742250
zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 10700756
zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid
CID 58763684
zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate
CID 11308976
trizinc;[3-[15-[3,5-bis(phosphanyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]-5-phosphanylphenyl]phosphane;[3-phosphanyl-2-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphane;[3-phosphanyl-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphane
CID 158704140
zinc 5-ethenyl-10,15,20-tris(4-methylphenyl)porphyrin-22,24-diide
CID 11250914
methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+)
CID 11650908
magnesium 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide
CID 58389375
zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide
CID 22835279

Frequently Asked Questions

What is the IUPAC name of CID 10677238?
The IUPAC name of CID 10677238 (CID 10677238) is not available.
What is the SMILES notation for CID 10677238?
The canonical SMILES for CID 10677238 is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(/C=C/c5ccc(N([O])C(C)(C)C)cc5)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2].
What is the InChIKey of CID 10677238?
The InChIKey is IPWSUBKUQASMCC-HGRYAZFSSA-N. The full InChI is InChI=1S/C59H56N5O.Zn/c1-33-27-36(4)53(37(5)28-33)56-47-21-19-45(60-47)44(18-15-42-13-16-43(17-14-42)64(65)59(10,11)12)46-20-22-48(61-46)57(54-38(6)29-34(2)30-39(54)7)50-24-26-52(63-50)58(51-25-23-49(56)62-51)55-40(8)31-35(3)32-41(55)9;/h13-32H,1-12H3;/q-2;+2/b18-15+,45-44-,46-44-,56-47+,56-49+,57-48+,57-50+,58-51+,58-52+;.
What are the key properties of CID 10677238?
CID 10677238 has a molecular weight of 916.52 g/mol, XLogP of 14.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10677238 is sourced from PubChem (CID 10677238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).