2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin

C33H42N4 — CID 100952744

IUPAC2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4[nH]c2c(CC)c4CC)c(C)c3CC)c(CC)c1C
InChIInChI=1S/C33H42N4/c1-9-20-18(7)26-15-30-22(11-3)24(13-5)32(36-30)33-25(14-6)23(12-4)31(37-33)16-27-19(8)21(10-2)29(35-27)17-28(20)34-26/h15-17,34-36H,9-14H2,1-8H3/b26-15-,27-16-,28-17-,29-17-,30-15-,31-16-,33-32-
InChIKeyPWIULKCRJBZSKF-DELLSYKJSA-N
MW494.73 g/mol
LogP9.12
Rot. Bonds6

About 2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin

2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin (PubChem CID 100952744) has the molecular formula C33H42N4 and a molecular weight of 494.73 g/mol. Its IUPAC name is 2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
PubChem CID100952744
Molecular FormulaC33H42N4
Molecular Weight494.73 g/mol
Exact Mass494.34
IUPAC Name2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4[nH]c2c(CC)c4CC)c(C)c3CC)c(CC)c1C
InChIInChI=1S/C33H42N4/c1-9-20-18(7)26-15-30-22(11-3)24(13-5)32(36-30)33-25(14-6)23(12-4)31(37-33)16-27-19(8)21(10-2)29(35-27)17-28(20)34-26/h15-17,34-36H,9-14H2,1-8H3/b26-15-,27-16-,28-17-,29-17-,30-15-,31-16-,33-32-
InChIKeyPWIULKCRJBZSKF-DELLSYKJSA-N
XLogP9.12
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.73
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
CID 635582
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
2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin
CID 173483215
2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin
CID 14134958
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
CID 173381578
2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin
CID 177485733
2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-23,24-dihydro-21H-porphyrin-5-imine
CID 136851358
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
10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 177460063
7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin
CID 15335798
2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin
CID 102322582

Frequently Asked Questions

What is the IUPAC name of 2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin?
The IUPAC name of 2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin (CID 100952744) is 2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin.
What is the SMILES notation for 2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin?
The canonical SMILES for 2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin is CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4[nH]c2c(CC)c4CC)c(C)c3CC)c(CC)c1C.
What is the InChIKey of 2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin?
The InChIKey is PWIULKCRJBZSKF-DELLSYKJSA-N. The full InChI is InChI=1S/C33H42N4/c1-9-20-18(7)26-15-30-22(11-3)24(13-5)32(36-30)33-25(14-6)23(12-4)31(37-33)16-27-19(8)21(10-2)29(35-27)17-28(20)34-26/h15-17,34-36H,9-14H2,1-8H3/b26-15-,27-16-,28-17-,29-17-,30-15-,31-16-,33-32-.
What are the key properties of 2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin?
2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin has a molecular weight of 494.73 g/mol, XLogP of 9.12, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin is sourced from PubChem (CID 100952744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).