2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin

C33H40N4 — CID 635582

IUPAC2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
SMILESCCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2C)C(C)=C4CC)c(CC)c3C)c(C)c1CC
InChIInChI=1S/C33H40N4/c1-10-22-17(5)26-14-27-18(6)23(11-2)29(35-27)16-31-25(13-4)20(8)33(37-31)21(9)32-19(7)24(12-3)30(36-32)15-28(22)34-26/h14-16,34-35H,10-13H2,1-9H3/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-21-,33-21-
InChIKeyRYTQLAGGOSVCTL-YNANQMKQSA-N
MW492.71 g/mol
LogP9.05
Rot. Bonds4

About 2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin

2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin (PubChem CID 635582) has the molecular formula C33H40N4 and a molecular weight of 492.71 g/mol. Its IUPAC name is 2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
PubChem CID635582
Molecular FormulaC33H40N4
Molecular Weight492.71 g/mol
Exact Mass492.33
IUPAC Name2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
SMILESCCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2C)C(C)=C4CC)c(CC)c3C)c(C)c1CC
InChIInChI=1S/C33H40N4/c1-10-22-17(5)26-14-27-18(6)23(11-2)29(35-27)16-31-25(13-4)20(8)33(37-31)21(9)32-19(7)24(12-3)30(36-32)15-28(22)34-26/h14-16,34-35H,10-13H2,1-9H3/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-21-,33-21-
InChIKeyRYTQLAGGOSVCTL-YNANQMKQSA-N
XLogP9.05
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin with MolForge

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Related Compounds

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
2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-23,24-dihydro-21H-porphyrin-5-imine
CID 136851358
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
2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744
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
(E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol
CID 10280227
3,12-diethyl-2,7,13,17,18-pentamethyl-21,22-dihydroporphyrin
CID 177428667
15-[[9,9-dimethyl-5-[(2,8,13,17-tetraethyl-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl)methyl]xanthen-4-yl]methyl]-3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
CID 25082691
4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
CID 137231820
copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 135742550
2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828

Frequently Asked Questions

What is the IUPAC name of 2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin?
The IUPAC name of 2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin (CID 635582) is 2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin.
What is the SMILES notation for 2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin?
The canonical SMILES for 2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin is CCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2C)C(C)=C4CC)c(CC)c3C)c(C)c1CC.
What is the InChIKey of 2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin?
The InChIKey is RYTQLAGGOSVCTL-YNANQMKQSA-N. The full InChI is InChI=1S/C33H40N4/c1-10-22-17(5)26-14-27-18(6)23(11-2)29(35-27)16-31-25(13-4)20(8)33(37-31)21(9)32-19(7)24(12-3)30(36-32)15-28(22)34-26/h14-16,34-35H,10-13H2,1-9H3/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-21-,33-21-.
What are the key properties of 2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin?
2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin has a molecular weight of 492.71 g/mol, XLogP of 9.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin is sourced from PubChem (CID 635582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).