2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin

C34H34N4 — CID 12074461

IUPAC2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin
SMILESCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2)C(C)=C4C)c(C)c3C)c(C)c1C
InChIInChI=1S/C34H34N4/c1-17-19(3)28-15-30-21(5)23(7)33(37-30)32(25-12-10-9-11-13-25)34-24(8)22(6)31(38-34)16-29-20(4)18(2)27(36-29)14-26(17)35-28/h9-16,35-36H,1-8H3/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,33-32-,34-32-
InChIKeyXWCHLOVCEKLCAL-DLIAXIFZSA-N
MW498.67 g/mol
LogP9.12
Rot. Bonds1

About 2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin

2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin (PubChem CID 12074461) has the molecular formula C34H34N4 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin
PubChem CID12074461
Molecular FormulaC34H34N4
Molecular Weight498.67 g/mol
Exact Mass498.28
IUPAC Name2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin
SMILESCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2)C(C)=C4C)c(C)c3C)c(C)c1C
InChIInChI=1S/C34H34N4/c1-17-19(3)28-15-30-21(5)23(7)33(37-30)32(25-12-10-9-11-13-25)34-24(8)22(6)31(38-34)16-29-20(4)18(2)27(36-29)14-26(17)35-28/h9-16,35-36H,1-8H3/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,33-32-,34-32-
InChIKeyXWCHLOVCEKLCAL-DLIAXIFZSA-N
XLogP9.12
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin
CID 135480013
2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 5245967
methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate
CID 10652224
7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
CID 102514058
methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10699601
7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin
CID 15335798
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin
CID 177423570
3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin
CID 14481735
10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin
CID 177471691
5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione
CID 14080119
4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid
CID 101041340

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin (CID 12074461) is 2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin is CC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2)C(C)=C4C)c(C)c3C)c(C)c1C.
What is the InChIKey of 2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin?
The InChIKey is XWCHLOVCEKLCAL-DLIAXIFZSA-N. The full InChI is InChI=1S/C34H34N4/c1-17-19(3)28-15-30-21(5)23(7)33(37-30)32(25-12-10-9-11-13-25)34-24(8)22(6)31(38-34)16-29-20(4)18(2)27(36-29)14-26(17)35-28/h9-16,35-36H,1-8H3/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,33-32-,34-32-.
What are the key properties of 2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin?
2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin has a molecular weight of 498.67 g/mol, XLogP of 9.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin is sourced from PubChem (CID 12074461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).