2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin

C39H46N4 — CID 10650716

IUPAC2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(CC)c1CC)c1[nH]c(cc3[nH]c(c(C)c3CC)c2-c2ccccc2)c(CC)c1CC
InChIInChI=1S/C39H46N4/c1-9-25-22(7)36-35(24-18-16-15-17-19-24)37-23(8)26(10-2)32(41-37)21-34-28(12-4)30(14-6)39(43-34)38-29(13-5)27(11-3)33(42-38)20-31(25)40-36/h15-21,40,42-43H,9-14H2,1-8H3/b31-20-,32-21-,33-20-,34-21-,36-35-,37-35-,39-38-
InChIKeyPJNBXGPAJQTPPF-RFRWEUKJSA-N
MW570.83 g/mol
LogP10.65
Rot. Bonds7

About 2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin

2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin (PubChem CID 10650716) has the molecular formula C39H46N4 and a molecular weight of 570.83 g/mol. Its IUPAC name is 2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin.

Molecular Properties

Compound Name2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
PubChem CID10650716
Molecular FormulaC39H46N4
Molecular Weight570.83 g/mol
Exact Mass570.37
IUPAC Name2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(CC)c1CC)c1[nH]c(cc3[nH]c(c(C)c3CC)c2-c2ccccc2)c(CC)c1CC
InChIInChI=1S/C39H46N4/c1-9-25-22(7)36-35(24-18-16-15-17-19-24)37-23(8)26(10-2)32(41-37)21-34-28(12-4)30(14-6)39(43-34)38-29(13-5)27(11-3)33(42-38)20-31(25)40-36/h15-21,40,42-43H,9-14H2,1-8H3/b31-20-,32-21-,33-20-,34-21-,36-35-,37-35-,39-38-
InChIKeyPJNBXGPAJQTPPF-RFRWEUKJSA-N
XLogP10.65
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.83
LogP ≤ 510.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 137231820
2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione
CID 136859423
2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin
CID 10919738
2,8,12,13,17,18-hexaethyl-5-[8-(2,8,12,13,17,18-hexaethyl-3,7-dimethyl-21,23-dihydroporphyrin-5-yl)anthracen-1-yl]-3,7-dimethyl-21,23-dihydroporphyrin
CID 136882107
methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate
CID 135578098
5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
CID 10985754
3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136756470
2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin
CID 10557419
26,28-dimethoxy-11-nitro-23-(2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 136884107
2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
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2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744
47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene
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Frequently Asked Questions

What is the IUPAC name of 2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin?
The IUPAC name of 2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin (CID 10650716) is 2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin.
What is the SMILES notation for 2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin?
The canonical SMILES for 2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin is CCC1=C(C)c2nc1cc1[nH]c(c(CC)c1CC)c1[nH]c(cc3[nH]c(c(C)c3CC)c2-c2ccccc2)c(CC)c1CC.
What is the InChIKey of 2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin?
The InChIKey is PJNBXGPAJQTPPF-RFRWEUKJSA-N. The full InChI is InChI=1S/C39H46N4/c1-9-25-22(7)36-35(24-18-16-15-17-19-24)37-23(8)26(10-2)32(41-37)21-34-28(12-4)30(14-6)39(43-34)38-29(13-5)27(11-3)33(42-38)20-31(25)40-36/h15-21,40,42-43H,9-14H2,1-8H3/b31-20-,32-21-,33-20-,34-21-,36-35-,37-35-,39-38-.
What are the key properties of 2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin?
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin has a molecular weight of 570.83 g/mol, XLogP of 10.65, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin is sourced from PubChem (CID 10650716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).