3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin

C36H42N4 — CID 177401899

IUPAC3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin
SMILESC=Cc1c(CC)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5CC)C(CC)=C4CC)C(CC)=C3CC
InChIInChI=1S/C36H42N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h9,11,17-20,37-38H,1,3,10,12-16H2,2,4-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-
InChIKeyXCLANGMHBFDBEC-MUZKIALCSA-N
MW530.76 g/mol
LogP10.19
Rot. Bonds8

About 3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin

3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin (PubChem CID 177401899) has the molecular formula C36H42N4 and a molecular weight of 530.76 g/mol. Its IUPAC name is 3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin
PubChem CID177401899
Molecular FormulaC36H42N4
Molecular Weight530.76 g/mol
Exact Mass530.34
IUPAC Name3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin
SMILESC=Cc1c(CC)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5CC)C(CC)=C4CC)C(CC)=C3CC
InChIInChI=1S/C36H42N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h9,11,17-20,37-38H,1,3,10,12-16H2,2,4-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-
InChIKeyXCLANGMHBFDBEC-MUZKIALCSA-N
XLogP10.19
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,7,13,17-tetrakis(ethenyl)-2,8,12,18-tetraethyl-21,22-dihydroporphyrin
CID 177445707
copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 135742550
formaldehyde;2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin;ruthenium
CID 87387789
2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828
1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol
CID 177482117
2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
CID 153425392
4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene
CID 14775595
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
CID 173381578
10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 177460063
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173478654
(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin
CID 15886626
2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum
CID 87818680

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin?
The IUPAC name of 3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin (CID 177401899) is 3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin.
What is the SMILES notation for 3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin?
The canonical SMILES for 3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin is C=Cc1c(CC)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5CC)C(CC)=C4CC)C(CC)=C3CC.
What is the InChIKey of 3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin?
The InChIKey is XCLANGMHBFDBEC-MUZKIALCSA-N. The full InChI is InChI=1S/C36H42N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h9,11,17-20,37-38H,1,3,10,12-16H2,2,4-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-.
What are the key properties of 3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin?
3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin has a molecular weight of 530.76 g/mol, XLogP of 10.19, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin is sourced from PubChem (CID 177401899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).