(E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol

C35H42N4O — CID 10280227

IUPAC(E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol
SMILESCCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2/C=C/CO)C(CC)=C4C)c(CC)c3C)c(CC)c1C
InChIInChI=1S/C35H42N4O/c1-9-23-20(6)29-17-33-25(11-3)22(8)34(39-33)27(14-13-15-40)35-26(12-4)21(7)30(38-35)18-32-24(10-2)19(5)28(36-32)16-31(23)37-29/h13-14,16-18,36-37,40H,9-12,15H2,1-8H3/b14-13+,28-16-,29-17-,30-18-,31-16-,32-18-,33-17-,34-27-,35-27-
InChIKeyAYPRJAQXMDZAEJ-RQGVZCOLSA-N
MW534.75 g/mol
LogP8.74
Rot. Bonds6

About (E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol

(E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol (PubChem CID 10280227) has the molecular formula C35H42N4O and a molecular weight of 534.75 g/mol. Its IUPAC name is (E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol
PubChem CID10280227
Molecular FormulaC35H42N4O
Molecular Weight534.75 g/mol
Exact Mass534.34
IUPAC Name(E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol
SMILESCCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2/C=C/CO)C(CC)=C4C)c(CC)c3C)c(CC)c1C
InChIInChI=1S/C35H42N4O/c1-9-23-20(6)29-17-33-25(11-3)22(8)34(39-33)27(14-13-15-40)35-26(12-4)21(7)30(38-35)18-32-24(10-2)19(5)28(36-32)16-31(23)37-29/h13-14,16-18,36-37,40H,9-12,15H2,1-8H3/b14-13+,28-16-,29-17-,30-18-,31-16-,32-18-,33-17-,34-27-,35-27-
InChIKeyAYPRJAQXMDZAEJ-RQGVZCOLSA-N
XLogP8.74
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
CID 635582
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19(24)-undecaene
CID 10074330
4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene
CID 15301785
3,12-diethyl-2,7,13,17,18-pentamethyl-21,22-dihydroporphyrin
CID 177428667
2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-23,24-dihydro-21H-porphyrin-5-imine
CID 136851358
methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 11169988
2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-22,24-dihydroporphyrin-2,3-diol
CID 78174048
4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene
CID 23404528
18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid
CID 56842004
2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol?
The IUPAC name of (E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol (CID 10280227) is (E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol.
What is the SMILES notation for (E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol?
The canonical SMILES for (E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol is CCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2/C=C/CO)C(CC)=C4C)c(CC)c3C)c(CC)c1C.
What is the InChIKey of (E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol?
The InChIKey is AYPRJAQXMDZAEJ-RQGVZCOLSA-N. The full InChI is InChI=1S/C35H42N4O/c1-9-23-20(6)29-17-33-25(11-3)22(8)34(39-33)27(14-13-15-40)35-26(12-4)21(7)30(38-35)18-32-24(10-2)19(5)28(36-32)16-31(23)37-29/h13-14,16-18,36-37,40H,9-12,15H2,1-8H3/b14-13+,28-16-,29-17-,30-18-,31-16-,32-18-,33-17-,34-27-,35-27-.
What are the key properties of (E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol?
(E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol has a molecular weight of 534.75 g/mol, XLogP of 8.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol is sourced from PubChem (CID 10280227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).