1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione

C58H60N6O2 — CID 10952992

IUPAC1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione
SMILESCCCCn1c(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc2C=C4)C=C3)cc(=O)[nH]c1=O
InChIInChI=1S/C58H60N6O2/c1-11-12-33-64-49(34-50(65)63-55(64)66)54-47-31-29-45(61-47)52(36-15-21-39(22-16-36)57(5,6)7)43-27-25-41(59-43)51(35-13-19-38(20-14-35)56(2,3)4)42-26-28-44(60-42)53(46-30-32-48(54)62-46)37-17-23-40(24-18-37)58(8,9)10/h13-32,34,59-60H,11-12,33H2,1-10H3,(H,63,65,66)/b51-41-,51-42-,52-43-,52-45-,53-44-,53-46-,54-47+,54-48+
InChIKeyNHBGNCMZDLSPGQ-ZCZFQKPJSA-N
MW873.16 g/mol
LogP13.87
Rot. Bonds7

About 1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione

1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione (PubChem CID 10952992) has the molecular formula C58H60N6O2 and a molecular weight of 873.16 g/mol. Its IUPAC name is 1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione
PubChem CID10952992
Molecular FormulaC58H60N6O2
Molecular Weight873.16 g/mol
Exact Mass872.48
IUPAC Name1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione
SMILESCCCCn1c(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc2C=C4)C=C3)cc(=O)[nH]c1=O
InChIInChI=1S/C58H60N6O2/c1-11-12-33-64-49(34-50(65)63-55(64)66)54-47-31-29-45(61-47)52(36-15-21-39(22-16-36)57(5,6)7)43-27-25-41(59-43)51(35-13-19-38(20-14-35)56(2,3)4)42-26-28-44(60-42)53(46-30-32-48(54)62-46)37-17-23-40(24-18-37)58(8,9)10/h13-32,34,59-60H,11-12,33H2,1-10H3,(H,63,65,66)/b51-41-,51-42-,52-43-,52-45-,53-44-,53-46-,54-47+,54-48+
InChIKeyNHBGNCMZDLSPGQ-ZCZFQKPJSA-N
XLogP13.87
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.16
LogP ≤ 513.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin
CID 118491319
5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 136913893
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 135407807
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene
CID 102435837
N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline
CID 135491288
methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium
CID 136835073
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
CID 102263484
CID 102263484
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione (CID 10952992) is 1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione is CCCCn1c(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc2C=C4)C=C3)cc(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione?
The InChIKey is NHBGNCMZDLSPGQ-ZCZFQKPJSA-N. The full InChI is InChI=1S/C58H60N6O2/c1-11-12-33-64-49(34-50(65)63-55(64)66)54-47-31-29-45(61-47)52(36-15-21-39(22-16-36)57(5,6)7)43-27-25-41(59-43)51(35-13-19-38(20-14-35)56(2,3)4)42-26-28-44(60-42)53(46-30-32-48(54)62-46)37-17-23-40(24-18-37)58(8,9)10/h13-32,34,59-60H,11-12,33H2,1-10H3,(H,63,65,66)/b51-41-,51-42-,52-43-,52-45-,53-44-,53-46-,54-47+,54-48+.
What are the key properties of 1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione?
1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione has a molecular weight of 873.16 g/mol, XLogP of 13.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10952992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).