10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate

C92H81BrN8O4 — CID 160980581

IUPAC10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate
SMILESC#Cc1ccc(C(=O)OC)cc1.CC1(C)Cc2nc1c(-c1ccccc1)c1ccc(cc3nc(c(-c4ccccc4)c4ccc([nH]4)c2Br)C(C)(C)C3)[nH]1.COC(=O)c1ccc(C#Cc2c3nc(c(-c4ccccc4)c4ccc(cc5nc(c(-c6ccccc6)c6ccc2[nH]6)C(C)(C)C5)[nH]4)C(C)(C)C3)cc1
InChIInChI=1S/C46H40N4O2.C36H33BrN4.C10H8O2/c1-45(2)27-34-26-33-21-23-37(47-33)40(30-12-8-6-9-13-30)43-46(3,4)28-39(50-43)35(22-18-29-16-19-32(20-17-29)44(51)52-5)36-24-25-38(49-36)41(42(45)48-34)31-14-10-7-11-15-31;1-35(2)20-25-19-24-15-16-26(38-24)30(22-11-7-5-8-12-22)34-36(3,4)21-29(41-34)32(37)28-18-17-27(40-28)31(33(35)39-25)23-13-9-6-10-14-23;1-3-8-4-6-9(7-5-8)10(11)12-2/h6-17,19-21,23-26,47,49H,27-28H2,1-5H3;5-19,38,40H,20-21H2,1-4H3;1,4-7H,2H3/b33-26-,34-26-,36-35-,39-35-,40-37-,41-38-,42-41-,43-40-;24-19-,25-19-,30-26-,31-27-,32-28+,32-29+,33-31-,34-30-;
InChIKeySZLOENYFFDZTKI-FBQOJNLOSA-N
MW1442.62 g/mol
LogP20.78
Rot. Bonds6

About 10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate

10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate (PubChem CID 160980581) has the molecular formula C92H81BrN8O4 and a molecular weight of 1442.62 g/mol. Its IUPAC name is 10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate.

Molecular Properties

Compound Name10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate
PubChem CID160980581
Molecular FormulaC92H81BrN8O4
Molecular Weight1442.62 g/mol
Exact Mass1440.56
IUPAC Name10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate
SMILESC#Cc1ccc(C(=O)OC)cc1.CC1(C)Cc2nc1c(-c1ccccc1)c1ccc(cc3nc(c(-c4ccccc4)c4ccc([nH]4)c2Br)C(C)(C)C3)[nH]1.COC(=O)c1ccc(C#Cc2c3nc(c(-c4ccccc4)c4ccc(cc5nc(c(-c6ccccc6)c6ccc2[nH]6)C(C)(C)C5)[nH]4)C(C)(C)C3)cc1
InChIInChI=1S/C46H40N4O2.C36H33BrN4.C10H8O2/c1-45(2)27-34-26-33-21-23-37(47-33)40(30-12-8-6-9-13-30)43-46(3,4)28-39(50-43)35(22-18-29-16-19-32(20-17-29)44(51)52-5)36-24-25-38(49-36)41(42(45)48-34)31-14-10-7-11-15-31;1-35(2)20-25-19-24-15-16-26(38-24)30(22-11-7-5-8-12-22)34-36(3,4)21-29(41-34)32(37)28-18-17-27(40-28)31(33(35)39-25)23-13-9-6-10-14-23;1-3-8-4-6-9(7-5-8)10(11)12-2/h6-17,19-21,23-26,47,49H,27-28H2,1-5H3;5-19,38,40H,20-21H2,1-4H3;1,4-7H,2H3/b33-26-,34-26-,36-35-,39-35-,40-37-,41-38-,42-41-,43-40-;24-19-,25-19-,30-26-,31-27-,32-28+,32-29+,33-31-,34-30-;
InChIKeySZLOENYFFDZTKI-FBQOJNLOSA-N
XLogP20.78
TPSA167.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001442.62
LogP ≤ 520.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate with MolForge

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Related Compounds

4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline
CID 129287034
methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate
CID 177273249
methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate
CID 165406352
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 177459677
methyl 4-ethynylbenzoate
CID 640163
ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate
CID 101169681
methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate
CID 169180168
methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate
CID 45141216
methyl N-(10,20-diphenyl-23,24-dihydroporphyrin-5-yl)carbamate
CID 11364625
methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate
CID 141483359
methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953100

Frequently Asked Questions

What is the IUPAC name of 10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate?
The IUPAC name of 10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate (CID 160980581) is 10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate.
What is the SMILES notation for 10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate?
The canonical SMILES for 10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate is C#Cc1ccc(C(=O)OC)cc1.CC1(C)Cc2nc1c(-c1ccccc1)c1ccc(cc3nc(c(-c4ccccc4)c4ccc([nH]4)c2Br)C(C)(C)C3)[nH]1.COC(=O)c1ccc(C#Cc2c3nc(c(-c4ccccc4)c4ccc(cc5nc(c(-c6ccccc6)c6ccc2[nH]6)C(C)(C)C5)[nH]4)C(C)(C)C3)cc1.
What is the InChIKey of 10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate?
The InChIKey is SZLOENYFFDZTKI-FBQOJNLOSA-N. The full InChI is InChI=1S/C46H40N4O2.C36H33BrN4.C10H8O2/c1-45(2)27-34-26-33-21-23-37(47-33)40(30-12-8-6-9-13-30)43-46(3,4)28-39(50-43)35(22-18-29-16-19-32(20-17-29)44(51)52-5)36-24-25-38(49-36)41(42(45)48-34)31-14-10-7-11-15-31;1-35(2)20-25-19-24-15-16-26(38-24)30(22-11-7-5-8-12-22)34-36(3,4)21-29(41-34)32(37)28-18-17-27(40-28)31(33(35)39-25)23-13-9-6-10-14-23;1-3-8-4-6-9(7-5-8)10(11)12-2/h6-17,19-21,23-26,47,49H,27-28H2,1-5H3;5-19,38,40H,20-21H2,1-4H3;1,4-7H,2H3/b33-26-,34-26-,36-35-,39-35-,40-37-,41-38-,42-41-,43-40-;24-19-,25-19-,30-26-,31-27-,32-28+,32-29+,33-31-,34-30-;.
What are the key properties of 10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate?
10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate has a molecular weight of 1442.62 g/mol, XLogP of 20.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate is sourced from PubChem (CID 160980581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).