5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin

C36H30N4 — CID 163359228

IUPAC5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin
SMILESCc1cccc(C)c1-c1c2nc(cc3ccc([nH]3)c(-c3c(C)cccc3C)c3ccc(cc4nc1C=C4)[nH]3)C=C2
InChIInChI=1S/C36H30N4/c1-21-7-5-8-22(2)33(21)35-29-15-11-25(37-29)19-27-13-17-31(39-27)36(34-23(3)9-6-10-24(34)4)32-18-14-28(40-32)20-26-12-16-30(35)38-26/h5-20,37-38H,1-4H3/b25-19-,26-20-,27-19-,28-20-,35-29+,35-30+,36-31+,36-32+
InChIKeyILWALRTXBFBZFY-BNLPILBGSA-N
MW518.66 g/mol
LogP9.22
Rot. Bonds2

About 5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin

5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin (PubChem CID 163359228) has the molecular formula C36H30N4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin
PubChem CID163359228
Molecular FormulaC36H30N4
Molecular Weight518.66 g/mol
Exact Mass518.25
IUPAC Name5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin
SMILESCc1cccc(C)c1-c1c2nc(cc3ccc([nH]3)c(-c3c(C)cccc3C)c3ccc(cc4nc1C=C4)[nH]3)C=C2
InChIInChI=1S/C36H30N4/c1-21-7-5-8-22(2)33(21)35-29-15-11-25(37-29)19-27-13-17-31(39-27)36(34-23(3)9-6-10-24(34)4)32-18-14-28(40-32)20-26-12-16-30(35)38-26/h5-20,37-38H,1-4H3/b25-19-,26-20-,27-19-,28-20-,35-29+,35-30+,36-31+,36-32+
InChIKeyILWALRTXBFBZFY-BNLPILBGSA-N
XLogP9.22
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
[3,5-dibromo-4-[15-(2,6-dibromo-4-trimethylsilylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]-trimethylsilane
CID 59773241
2,12,17,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
CID 137270207
5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5-[8-(21,23-dihydroporphyrin-5-yl)biphenylen-1-yl]-21,23-dihydroporphyrin
CID 137270214
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
10,20-dimethyl-21,22-dihydroporphyrin
CID 173103171
10,20-diphenyl-21,23-dihydroporphyrin-5-amine
CID 136859118
5,10,15-trinaphthalen-2-yl-21,23-dihydroporphyrin
CID 136749947

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin (CID 163359228) is 5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin is Cc1cccc(C)c1-c1c2nc(cc3ccc([nH]3)c(-c3c(C)cccc3C)c3ccc(cc4nc1C=C4)[nH]3)C=C2.
What is the InChIKey of 5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin?
The InChIKey is ILWALRTXBFBZFY-BNLPILBGSA-N. The full InChI is InChI=1S/C36H30N4/c1-21-7-5-8-22(2)33(21)35-29-15-11-25(37-29)19-27-13-17-31(39-27)36(34-23(3)9-6-10-24(34)4)32-18-14-28(40-32)20-26-12-16-30(35)38-26/h5-20,37-38H,1-4H3/b25-19-,26-20-,27-19-,28-20-,35-29+,35-30+,36-31+,36-32+.
What are the key properties of 5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin?
5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin has a molecular weight of 518.66 g/mol, XLogP of 9.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 163359228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).