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

C31H38N4 — CID 15335798

IUPAC7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin
SMILESCCc1c(CC)c2cc3[nH]c(cc4[nH]c(c5nc(cc1[nH]2)C(C)=C5C)c(C)c4C)c(CC)c3CC
InChIInChI=1S/C31H38N4/c1-9-20-22(11-3)28-15-29-23(12-4)21(10-2)27(33-29)14-25-17(6)19(8)31(35-25)30-18(7)16(5)24(34-30)13-26(20)32-28/h13-15,32-34H,9-12H2,1-8H3/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-,31-30-
InChIKeyPHKFOFHESXQFMV-GOGJFRSNSA-N
MW466.67 g/mol
LogP8.34
Rot. Bonds4

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

7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin (PubChem CID 15335798) has the molecular formula C31H38N4 and a molecular weight of 466.67 g/mol. Its IUPAC name is 7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin
PubChem CID15335798
Molecular FormulaC31H38N4
Molecular Weight466.67 g/mol
Exact Mass466.31
IUPAC Name7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin
SMILESCCc1c(CC)c2cc3[nH]c(cc4[nH]c(c5nc(cc1[nH]2)C(C)=C5C)c(C)c4C)c(CC)c3CC
InChIInChI=1S/C31H38N4/c1-9-20-22(11-3)28-15-29-23(12-4)21(10-2)27(33-29)14-25-17(6)19(8)31(35-25)30-18(7)16(5)24(34-30)13-26(20)32-28/h13-15,32-34H,9-12H2,1-8H3/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-,31-30-
InChIKeyPHKFOFHESXQFMV-GOGJFRSNSA-N
XLogP8.34
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin?
The IUPAC name of 7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin (CID 15335798) is 7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin.
What is the SMILES notation for 7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin?
The canonical SMILES for 7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin is CCc1c(CC)c2cc3[nH]c(cc4[nH]c(c5nc(cc1[nH]2)C(C)=C5C)c(C)c4C)c(CC)c3CC.
What is the InChIKey of 7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin?
The InChIKey is PHKFOFHESXQFMV-GOGJFRSNSA-N. The full InChI is InChI=1S/C31H38N4/c1-9-20-22(11-3)28-15-29-23(12-4)21(10-2)27(33-29)14-25-17(6)19(8)31(35-25)30-18(7)16(5)24(34-30)13-26(20)32-28/h13-15,32-34H,9-12H2,1-8H3/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-,31-30-.
What are the key properties of 7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin?
7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin has a molecular weight of 466.67 g/mol, XLogP of 8.34, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin is sourced from PubChem (CID 15335798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).