5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine

C76H96N6 — CID 135451953

IUPAC5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C(N)=C4N)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C76H96N6/c1-69(2,3)47-31-43(32-48(39-47)70(4,5)6)61-55-25-26-56(79-55)62(44-33-49(71(7,8)9)40-50(34-44)72(10,11)12)58-28-30-60(81-58)64(46-37-53(75(19,20)21)42-54(38-46)76(22,23)24)68-66(78)65(77)67(82-68)63(59-29-27-57(61)80-59)45-35-51(73(13,14)15)41-52(36-45)74(16,17)18/h25-42,80-81H,77-78H2,1-24H3/b61-55-,61-57-,62-56-,62-58-,63-59-,64-60-,67-63-,68-64-
InChIKeyKGNQXYZMFOXIIY-FWSKNZIMSA-N
MW1093.65 g/mol
LogP20.28
Rot. Bonds4

About 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine

5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine (PubChem CID 135451953) has the molecular formula C76H96N6 and a molecular weight of 1093.65 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
PubChem CID135451953
Molecular FormulaC76H96N6
Molecular Weight1093.65 g/mol
Exact Mass1092.77
IUPAC Name5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C(N)=C4N)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C76H96N6/c1-69(2,3)47-31-43(32-48(39-47)70(4,5)6)61-55-25-26-56(79-55)62(44-33-49(71(7,8)9)40-50(34-44)72(10,11)12)58-28-30-60(81-58)64(46-37-53(75(19,20)21)42-54(38-46)76(22,23)24)68-66(78)65(77)67(82-68)63(59-29-27-57(61)80-59)45-35-51(73(13,14)15)41-52(36-45)74(16,17)18/h25-42,80-81H,77-78H2,1-24H3/b61-55-,61-57-,62-56-,62-58-,63-59-,64-60-,67-63-,68-64-
InChIKeyKGNQXYZMFOXIIY-FWSKNZIMSA-N
XLogP20.28
TPSA109.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.65
LogP ≤ 520.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine
CID 136774144
CID 102263484
CID 102263484
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene
CID 135415715
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
CID 135491289
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
CID 10235241
10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene
CID 101423709
5,10,15,20-tetrakis(4-tert-butylphenyl)-22,24-dihydroporphyrin-2-amine
CID 177400396

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine?
The IUPAC name of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine (CID 135451953) is 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine.
What is the SMILES notation for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine?
The canonical SMILES for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C(N)=C4N)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine?
The InChIKey is KGNQXYZMFOXIIY-FWSKNZIMSA-N. The full InChI is InChI=1S/C76H96N6/c1-69(2,3)47-31-43(32-48(39-47)70(4,5)6)61-55-25-26-56(79-55)62(44-33-49(71(7,8)9)40-50(34-44)72(10,11)12)58-28-30-60(81-58)64(46-37-53(75(19,20)21)42-54(38-46)76(22,23)24)68-66(78)65(77)67(82-68)63(59-29-27-57(61)80-59)45-35-51(73(13,14)15)41-52(36-45)74(16,17)18/h25-42,80-81H,77-78H2,1-24H3/b61-55-,61-57-,62-56-,62-58-,63-59-,64-60-,67-63-,68-64-.
What are the key properties of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine?
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine has a molecular weight of 1093.65 g/mol, XLogP of 20.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine is sourced from PubChem (CID 135451953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).