3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol

C34H38N4O2 — CID 138962817

IUPAC3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol
SMILESC=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)C(C)=C4CCCO)c(CCCO)c3C
InChIInChI=1S/C34H38N4O2/c1-7-23-19(3)27-15-28-21(5)25(11-9-13-39)33(37-28)18-34-26(12-10-14-40)22(6)30(38-34)17-32-24(8-2)20(4)29(36-32)16-31(23)35-27/h7-8,15-18,36-37,39-40H,1-2,9-14H2,3-6H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-
InChIKeyZURBRODPBOWBSN-MFBGAUBSSA-N
MW534.70 g/mol
LogP7.32
Rot. Bonds8

About 3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol

3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol (PubChem CID 138962817) has the molecular formula C34H38N4O2 and a molecular weight of 534.70 g/mol. Its IUPAC name is 3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol
PubChem CID138962817
Molecular FormulaC34H38N4O2
Molecular Weight534.70 g/mol
Exact Mass534.30
IUPAC Name3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol
SMILESC=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)C(C)=C4CCCO)c(CCCO)c3C
InChIInChI=1S/C34H38N4O2/c1-7-23-19(3)27-15-28-21(5)25(11-9-13-39)33(37-28)18-34-26(12-10-14-40)22(6)30(38-34)17-32-24(8-2)20(4)29(36-32)16-31(23)35-27/h7-8,15-18,36-37,39-40H,1-2,9-14H2,3-6H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-
InChIKeyZURBRODPBOWBSN-MFBGAUBSSA-N
XLogP7.32
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol?
The IUPAC name of 3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol (CID 138962817) is 3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol?
The canonical SMILES for 3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol is C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)C(C)=C4CCCO)c(CCCO)c3C.
What is the InChIKey of 3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol?
The InChIKey is ZURBRODPBOWBSN-MFBGAUBSSA-N. The full InChI is InChI=1S/C34H38N4O2/c1-7-23-19(3)27-15-28-21(5)25(11-9-13-39)33(37-28)18-34-26(12-10-14-40)22(6)30(38-34)17-32-24(8-2)20(4)29(36-32)16-31(23)35-27/h7-8,15-18,36-37,39-40H,1-2,9-14H2,3-6H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-.
What are the key properties of 3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol?
3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol has a molecular weight of 534.70 g/mol, XLogP of 7.32, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propan-1-ol is sourced from PubChem (CID 138962817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).