15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin

C38H37BrN4 — CID 136614340

IUPAC15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin
SMILESCc1ccc(C2=c3ccc([nH]3)=CC3=NC(=C(Br)c4ccc([nH]4)C(c4c(C)cc(C)cc4C)=C4CC=C2N4)CC3(C)C)cc1
InChIInChI=1S/C38H37BrN4/c1-21-7-9-25(10-8-21)35-27-12-11-26(40-27)19-33-38(5,6)20-32(43-33)37(39)31-16-15-30(42-31)36(29-14-13-28(35)41-29)34-23(3)17-22(2)18-24(34)4/h7-13,15-19,40-42H,14,20H2,1-6H3
InChIKeyFTHBIYBWGOYZBV-UHFFFAOYSA-N
MW629.65 g/mol
LogP7.84
Rot. Bonds2

About 15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin

15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin (PubChem CID 136614340) has the molecular formula C38H37BrN4 and a molecular weight of 629.65 g/mol. Its IUPAC name is 15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin.

Molecular Properties

Compound Name15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin
PubChem CID136614340
Molecular FormulaC38H37BrN4
Molecular Weight629.65 g/mol
Exact Mass628.22
IUPAC Name15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin
SMILESCc1ccc(C2=c3ccc([nH]3)=CC3=NC(=C(Br)c4ccc([nH]4)C(c4c(C)cc(C)cc4C)=C4CC=C2N4)CC3(C)C)cc1
InChIInChI=1S/C38H37BrN4/c1-21-7-9-25(10-8-21)35-27-12-11-26(40-27)19-33-38(5,6)20-32(43-33)37(39)31-16-15-30(42-31)36(29-14-13-28(35)41-29)34-23(3)17-22(2)18-24(34)4/h7-13,15-19,40-42H,14,20H2,1-6H3
InChIKeyFTHBIYBWGOYZBV-UHFFFAOYSA-N
XLogP7.84
TPSA55.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
CID 91151416
(5Z,10Z,14Z,19Z)-15-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-1,2,21,23-tetrahydroporphyrin
CID 89086428
(1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135710937
3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one
CID 91332734
5-(4-methylphenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91460206
5,15-dibromo-10,20-bis(2,6-dimethylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 90883816
tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate
CID 90687233
5-(4-methylphenyl)-10-phenyl-15,20-dipyridin-3-yl-21,22,23,24-tetrahydroporphyrin
CID 90850065
5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91106933
17,22-diphenyl-2,7,12,27-tetrakis(2,4,6-trimethylphenyl)-33,34,35,38-tetrazaheptacyclo[26.2.2.28,11.13,6.113,16.118,21.123,26]octatriaconta-1,3,5,7,9,11,13(35),14,16,18,20,22,24,26(33),27,29,31,36-octadecaene
CID 102225810
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin
CID 91607020
5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 90820703

Frequently Asked Questions

What is the IUPAC name of 15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin?
The IUPAC name of 15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin (CID 136614340) is 15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin.
What is the SMILES notation for 15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin?
The canonical SMILES for 15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin is Cc1ccc(C2=c3ccc([nH]3)=CC3=NC(=C(Br)c4ccc([nH]4)C(c4c(C)cc(C)cc4C)=C4CC=C2N4)CC3(C)C)cc1.
What is the InChIKey of 15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin?
The InChIKey is FTHBIYBWGOYZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37BrN4/c1-21-7-9-25(10-8-21)35-27-12-11-26(40-27)19-33-38(5,6)20-32(43-33)37(39)31-16-15-30(42-31)36(29-14-13-28(35)41-29)34-23(3)17-22(2)18-24(34)4/h7-13,15-19,40-42H,14,20H2,1-6H3.
What are the key properties of 15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin?
15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin has a molecular weight of 629.65 g/mol, XLogP of 7.84, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-12,12-dimethyl-5-(4-methylphenyl)-20-(2,4,6-trimethylphenyl)-13,21,22,24-tetrahydro-2H-porphyrin is sourced from PubChem (CID 136614340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).