2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin

C75H96N8 — CID 173483215

IUPAC2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(CCc5c6[nH]c(cc7nc(c(C)c8nc(cc9[nH]c5c(CC)c9CC)C(CC)=C8CC)C(CC)=C7CC)c(CC)c6CC)c5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC
InChIInChI=1S/C75H96N8/c1-18-42-44(20-3)62-37-66-48(24-7)54(30-13)72(80-66)58(73-55(31-14)49(25-8)67(81-73)38-63-45(21-4)43(19-2)61(77-63)36-60(42)76-62)34-35-59-74-56(32-15)50(26-9)68(82-74)39-64-46(22-5)52(28-11)70(78-64)41(17)71-53(29-12)47(23-6)65(79-71)40-69-51(27-10)57(33-16)75(59)83-69/h36-40,76,80,82-83H,18-35H2,1-17H3/b60-36-,61-36-,62-37-,63-38-,64-39-,65-40-,66-37-,67-38-,68-39-,69-40-,70-41-,71-41-,72-58-,73-58-,74-59-,75-59-
InChIKeyMJWVDMUJWNTRHV-ZVLLSRMVSA-N
MW1109.65 g/mol
LogP20.46
Rot. Bonds19

About 2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin

2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin (PubChem CID 173483215) has the molecular formula C75H96N8 and a molecular weight of 1109.65 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin
PubChem CID173483215
Molecular FormulaC75H96N8
Molecular Weight1109.65 g/mol
Exact Mass1108.78
IUPAC Name2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(CCc5c6[nH]c(cc7nc(c(C)c8nc(cc9[nH]c5c(CC)c9CC)C(CC)=C8CC)C(CC)=C7CC)c(CC)c6CC)c5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC
InChIInChI=1S/C75H96N8/c1-18-42-44(20-3)62-37-66-48(24-7)54(30-13)72(80-66)58(73-55(31-14)49(25-8)67(81-73)38-63-45(21-4)43(19-2)61(77-63)36-60(42)76-62)34-35-59-74-56(32-15)50(26-9)68(82-74)39-64-46(22-5)52(28-11)70(78-64)41(17)71-53(29-12)47(23-6)65(79-71)40-69-51(27-10)57(33-16)75(59)83-69/h36-40,76,80,82-83H,18-35H2,1-17H3/b60-36-,61-36-,62-37-,63-38-,64-39-,65-40-,66-37-,67-38-,68-39-,69-40-,70-41-,71-41-,72-58-,73-58-,74-59-,75-59-
InChIKeyMJWVDMUJWNTRHV-ZVLLSRMVSA-N
XLogP20.46
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.65
LogP ≤ 520.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin with MolForge

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Related Compounds

2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin
CID 102322582
2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744
copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 135742550
2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin
CID 14134958
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
CID 173381578
2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin
CID 177485733
2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828
10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 177460063
formaldehyde;2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin;ruthenium
CID 87387789
2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
CID 153425392
1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol
CID 177482117
magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin
CID 21120224

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin (CID 173483215) is 2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin is CCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(CCc5c6[nH]c(cc7nc(c(C)c8nc(cc9[nH]c5c(CC)c9CC)C(CC)=C8CC)C(CC)=C7CC)c(CC)c6CC)c5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin?
The InChIKey is MJWVDMUJWNTRHV-ZVLLSRMVSA-N. The full InChI is InChI=1S/C75H96N8/c1-18-42-44(20-3)62-37-66-48(24-7)54(30-13)72(80-66)58(73-55(31-14)49(25-8)67(81-73)38-63-45(21-4)43(19-2)61(77-63)36-60(42)76-62)34-35-59-74-56(32-15)50(26-9)68(82-74)39-64-46(22-5)52(28-11)70(78-64)41(17)71-53(29-12)47(23-6)65(79-71)40-69-51(27-10)57(33-16)75(59)83-69/h36-40,76,80,82-83H,18-35H2,1-17H3/b60-36-,61-36-,62-37-,63-38-,64-39-,65-40-,66-37-,67-38-,68-39-,69-40-,70-41-,71-41-,72-58-,73-58-,74-59-,75-59-.
What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin?
2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin has a molecular weight of 1109.65 g/mol, XLogP of 20.46, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin is sourced from PubChem (CID 173483215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).