10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin

C42H49BrN4 — CID 177471691

IUPAC10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin
SMILESCCCCCC1=C(C)c2cc3nc(c(-c4ccc(Br)cc4)c4[nH]c(cc5[nH]c(cc1n2)c(CCCCC)c5C)c(C)c4C)C(C)=C3C
InChIInChI=1S/C42H49BrN4/c1-9-11-13-15-32-28(7)36-21-34-24(3)26(5)41(46-34)40(30-17-19-31(43)20-18-30)42-27(6)25(4)35(47-42)22-37-29(8)33(16-14-12-10-2)39(45-37)23-38(32)44-36/h17-23,44,46H,9-16H2,1-8H3/b34-21-,35-22-,36-21-,37-22-,38-23-,39-23-,41-40-,42-40-
InChIKeyMZPQVHOEXLWQFF-WOHUSFEESA-N
MW689.79 g/mol
LogP12.86
Rot. Bonds9

About 10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin

10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin (PubChem CID 177471691) has the molecular formula C42H49BrN4 and a molecular weight of 689.79 g/mol. Its IUPAC name is 10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin
PubChem CID177471691
Molecular FormulaC42H49BrN4
Molecular Weight689.79 g/mol
Exact Mass688.31
IUPAC Name10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin
SMILESCCCCCC1=C(C)c2cc3nc(c(-c4ccc(Br)cc4)c4[nH]c(cc5[nH]c(cc1n2)c(CCCCC)c5C)c(C)c4C)C(C)=C3C
InChIInChI=1S/C42H49BrN4/c1-9-11-13-15-32-28(7)36-21-34-24(3)26(5)41(46-34)40(30-17-19-31(43)20-18-30)42-27(6)25(4)35(47-42)22-37-29(8)33(16-14-12-10-2)39(45-37)23-38(32)44-36/h17-23,44,46H,9-16H2,1-8H3/b34-21-,35-22-,36-21-,37-22-,38-23-,39-23-,41-40-,42-40-
InChIKeyMZPQVHOEXLWQFF-WOHUSFEESA-N
XLogP12.86
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.79
LogP ≤ 512.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-(3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)phenyl]-3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin
CID 136717757
3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
CID 86190122
3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136756470
5-(3,5-didodecoxyphenyl)-15-[7-[15-(3,5-didodecoxyphenyl)-2,8,12,18-tetradodecyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]-2,8,12,18-tetradodecyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin
CID 101384471
2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 101172911
[4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol
CID 11105070
(5aR,11aR)-8-(13,17-diethyl-2,3,7,8,12,18-hexamethyl-21,24-dihydroporphyrin-5-yl)-4a,5,5a,6,11,11a,12,12a-octahydrotetracene-1,4-dione
CID 177452613
5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
CID 10677453
5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene
CID 102312951
7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin
CID 15335798
4,15-dibutyl-9,10-diethyl-5,14-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8,10,12,14,16(30),17,19(28),21,23,25-tetradecaene
CID 101051528
5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene
CID 102385487

Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin?
The IUPAC name of 10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin (CID 177471691) is 10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin.
What is the SMILES notation for 10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin?
The canonical SMILES for 10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin is CCCCCC1=C(C)c2cc3nc(c(-c4ccc(Br)cc4)c4[nH]c(cc5[nH]c(cc1n2)c(CCCCC)c5C)c(C)c4C)C(C)=C3C.
What is the InChIKey of 10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin?
The InChIKey is MZPQVHOEXLWQFF-WOHUSFEESA-N. The full InChI is InChI=1S/C42H49BrN4/c1-9-11-13-15-32-28(7)36-21-34-24(3)26(5)41(46-34)40(30-17-19-31(43)20-18-30)42-27(6)25(4)35(47-42)22-37-29(8)33(16-14-12-10-2)39(45-37)23-38(32)44-36/h17-23,44,46H,9-16H2,1-8H3/b34-21-,35-22-,36-21-,37-22-,38-23-,39-23-,41-40-,42-40-.
What are the key properties of 10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin?
10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin has a molecular weight of 689.79 g/mol, XLogP of 12.86, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin is sourced from PubChem (CID 177471691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).