8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin

C32H39BrN4O — CID 168897295

IUPAC8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)CC4C)c(C)c3C(C)OCCCBr
InChIInChI=1S/C32H39BrN4O/c1-8-23-19(4)28-16-31-32(22(7)38-11-9-10-33)21(6)29(37-31)14-24-17(2)12-26(34-24)20(5)27-13-18(3)25(35-27)15-30(23)36-28/h13-17,22,36-37H,8-12H2,1-7H3/b24-14-,25-15-,26-20-,27-20-,28-16-,29-14-,30-15-,31-16-
InChIKeyFHQWCOCDWVGQLJ-IMWOBYIOSA-N
MW575.60 g/mol
LogP8.57
Rot. Bonds6

About 8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin

8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin (PubChem CID 168897295) has the molecular formula C32H39BrN4O and a molecular weight of 575.60 g/mol. Its IUPAC name is 8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin.

Molecular Properties

Compound Name8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin
PubChem CID168897295
Molecular FormulaC32H39BrN4O
Molecular Weight575.60 g/mol
Exact Mass574.23
IUPAC Name8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)CC4C)c(C)c3C(C)OCCCBr
InChIInChI=1S/C32H39BrN4O/c1-8-23-19(4)28-16-31-32(22(7)38-11-9-10-33)21(6)29(37-31)14-24-17(2)12-26(34-24)20(5)27-13-18(3)25(35-27)15-30(23)36-28/h13-17,22,36-37H,8-12H2,1-7H3/b24-14-,25-15-,26-20-,27-20-,28-16-,29-14-,30-15-,31-16-
InChIKeyFHQWCOCDWVGQLJ-IMWOBYIOSA-N
XLogP8.57
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol
CID 168897332
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propan-1-amine
CID 168897552
sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate
CID 168897623
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate
CID 168897602
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;N,N-dimethylpropanamide
CID 168897576
ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate
CID 168897432
methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 168897486
13-ethyl-8-(methoxymethyl)-7,12,17,20-tetramethyl-2-propyl-2,3,22,23-tetrahydroporphyrin
CID 168897356
4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid
CID 174067364
3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 135682946
(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin
CID 171647998
methyl (17S,18S)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 10676487

Frequently Asked Questions

What is the IUPAC name of 8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin?
The IUPAC name of 8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin (CID 168897295) is 8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin.
What is the SMILES notation for 8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin?
The canonical SMILES for 8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin is CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)CC4C)c(C)c3C(C)OCCCBr.
What is the InChIKey of 8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin?
The InChIKey is FHQWCOCDWVGQLJ-IMWOBYIOSA-N. The full InChI is InChI=1S/C32H39BrN4O/c1-8-23-19(4)28-16-31-32(22(7)38-11-9-10-33)21(6)29(37-31)14-24-17(2)12-26(34-24)20(5)27-13-18(3)25(35-27)15-30(23)36-28/h13-17,22,36-37H,8-12H2,1-7H3/b24-14-,25-15-,26-20-,27-20-,28-16-,29-14-,30-15-,31-16-.
What are the key properties of 8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin?
8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin has a molecular weight of 575.60 g/mol, XLogP of 8.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin is sourced from PubChem (CID 168897295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).