7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin

C38H54N4O4 — CID 46888619

IUPAC7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
SMILESCOCCC(CCOC)c1cc2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(C)C5)cc4C(CCOC)CCOC)C(C)(C)C3
InChIInChI=1S/C38H54N4O4/c1-37(2)23-29-17-27-19-32(26(11-15-45-7)12-16-46-8)34(40-27)22-36-38(3,4)24-30(42-36)18-28-20-31(33(39-28)21-35(37)41-29)25(9-13-43-5)10-14-44-6/h17-22,25-26,39-40H,9-16,23-24H2,1-8H3/b27-17-,28-18-,29-17-,30-18-,33-21-,34-22-,35-21-,36-22-
InChIKeyALKPRUOMACMYTA-VLMNSPEZSA-N
MW630.87 g/mol
LogP7.67
Rot. Bonds14

About 7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin

7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin (PubChem CID 46888619) has the molecular formula C38H54N4O4 and a molecular weight of 630.87 g/mol. Its IUPAC name is 7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
PubChem CID46888619
Molecular FormulaC38H54N4O4
Molecular Weight630.87 g/mol
Exact Mass630.41
IUPAC Name7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
SMILESCOCCC(CCOC)c1cc2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(C)C5)cc4C(CCOC)CCOC)C(C)(C)C3
InChIInChI=1S/C38H54N4O4/c1-37(2)23-29-17-27-19-32(26(11-15-45-7)12-16-46-8)34(40-27)22-36-38(3,4)24-30(42-36)18-28-20-31(33(39-28)21-35(37)41-29)25(9-13-43-5)10-14-44-6/h17-22,25-26,39-40H,9-16,23-24H2,1-8H3/b27-17-,28-18-,29-17-,30-18-,33-21-,34-22-,35-21-,36-22-
InChIKeyALKPRUOMACMYTA-VLMNSPEZSA-N
XLogP7.67
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin (CID 46888619) is 7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin is COCCC(CCOC)c1cc2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(C)C5)cc4C(CCOC)CCOC)C(C)(C)C3.
What is the InChIKey of 7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The InChIKey is ALKPRUOMACMYTA-VLMNSPEZSA-N. The full InChI is InChI=1S/C38H54N4O4/c1-37(2)23-29-17-27-19-32(26(11-15-45-7)12-16-46-8)34(40-27)22-36-38(3,4)24-30(42-36)18-28-20-31(33(39-28)21-35(37)41-29)25(9-13-43-5)10-14-44-6/h17-22,25-26,39-40H,9-16,23-24H2,1-8H3/b27-17-,28-18-,29-17-,30-18-,33-21-,34-22-,35-21-,36-22-.
What are the key properties of 7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin has a molecular weight of 630.87 g/mol, XLogP of 7.67, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis(1,5-dimethoxypentan-3-yl)-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 46888619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).