N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide

C91H88N6O5 — CID 177497685

IUPACN-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide
SMILESCCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)c(-c3ccc(N4C(=O)c5cc(Oc6ccc(C(C)(C)C)cc6)c6c7cccc8c(-c9ccc(NC(C)=O)cc9)ccc(c9c(Oc%10ccc(C(C)(C)C)cc%10)cc(c5c69)C4=O)c87)cc3)c3nc(c(CCCCC)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C91H88N6O5/c1-11-14-17-21-65-72-44-46-74(93-72)66(22-18-15-12-2)76-48-50-78(95-76)82(79-51-49-77(96-79)67(23-19-16-13-3)75-47-45-73(65)94-75)56-28-36-60(37-29-56)97-88(99)70-52-80(101-61-38-30-57(31-39-61)90(5,6)7)85-68-25-20-24-64-63(55-26-34-59(35-27-55)92-54(4)98)42-43-69(83(64)68)86-81(53-71(89(97)100)84(70)87(85)86)102-62-40-32-58(33-41-62)91(8,9)10/h20,24-53,93,96H,11-19,21-23H2,1-10H3,(H,92,98)/b72-65-,73-65-,74-66-,75-67-,76-66-,77-67-,82-78-,82-79-
InChIKeyVLYHBOUJCGIBKP-RMNUSVBLSA-N
MW1345.74 g/mol
LogP24.18
Rot. Bonds20

About N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide

N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide (PubChem CID 177497685) has the molecular formula C91H88N6O5 and a molecular weight of 1345.74 g/mol. Its IUPAC name is N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide
PubChem CID177497685
Molecular FormulaC91H88N6O5
Molecular Weight1345.74 g/mol
Exact Mass1344.68
IUPAC NameN-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide
SMILESCCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)c(-c3ccc(N4C(=O)c5cc(Oc6ccc(C(C)(C)C)cc6)c6c7cccc8c(-c9ccc(NC(C)=O)cc9)ccc(c9c(Oc%10ccc(C(C)(C)C)cc%10)cc(c5c69)C4=O)c87)cc3)c3nc(c(CCCCC)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C91H88N6O5/c1-11-14-17-21-65-72-44-46-74(93-72)66(22-18-15-12-2)76-48-50-78(95-76)82(79-51-49-77(96-79)67(23-19-16-13-3)75-47-45-73(65)94-75)56-28-36-60(37-29-56)97-88(99)70-52-80(101-61-38-30-57(31-39-61)90(5,6)7)85-68-25-20-24-64-63(55-26-34-59(35-27-55)92-54(4)98)42-43-69(83(64)68)86-81(53-71(89(97)100)84(70)87(85)86)102-62-40-32-58(33-41-62)91(8,9)10/h20,24-53,93,96H,11-19,21-23H2,1-10H3,(H,92,98)/b72-65-,73-65-,74-66-,75-67-,76-66-,77-67-,82-78-,82-79-
InChIKeyVLYHBOUJCGIBKP-RMNUSVBLSA-N
XLogP24.18
TPSA142.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001345.74
LogP ≤ 524.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide with MolForge

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Related Compounds

5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 102220344
11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-dioctadecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 56641776
dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate
CID 132918161
7-[4-[(13Z)-7,12-bis[4-[11,22-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]phenyl]-16-[4-[14,26-bis(3,5-ditert-butylphenoxy)-18-(2-ethylhexyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24)-nonaen-7-yl]phenyl]-13-ethylidene-15-methylidene-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16,18-nonaen-2-yl]phenyl]-11,22-bis[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)oxy]-18-(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 89282006
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
2-[10-hexyl-20-(4-methoxyphenyl)-15-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)-21,23-dihydroporphyrin-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 44519560
N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
CID 136810655
N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide
CID 136826487
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
N-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]dodecanamide
CID 135978112
7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 101118088
2-[10-hexyl-20-(4-methoxyphenyl)-15-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]-21,23-dihydroporphyrin-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 44519396

Frequently Asked Questions

What is the IUPAC name of N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide (CID 177497685) is N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide is CCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)c(-c3ccc(N4C(=O)c5cc(Oc6ccc(C(C)(C)C)cc6)c6c7cccc8c(-c9ccc(NC(C)=O)cc9)ccc(c9c(Oc%10ccc(C(C)(C)C)cc%10)cc(c5c69)C4=O)c87)cc3)c3nc(c(CCCCC)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide?
The InChIKey is VLYHBOUJCGIBKP-RMNUSVBLSA-N. The full InChI is InChI=1S/C91H88N6O5/c1-11-14-17-21-65-72-44-46-74(93-72)66(22-18-15-12-2)76-48-50-78(95-76)82(79-51-49-77(96-79)67(23-19-16-13-3)75-47-45-73(65)94-75)56-28-36-60(37-29-56)97-88(99)70-52-80(101-61-38-30-57(31-39-61)90(5,6)7)85-68-25-20-24-64-63(55-26-34-59(35-27-55)92-54(4)98)42-43-69(83(64)68)86-81(53-71(89(97)100)84(70)87(85)86)102-62-40-32-58(33-41-62)91(8,9)10/h20,24-53,93,96H,11-19,21-23H2,1-10H3,(H,92,98)/b72-65-,73-65-,74-66-,75-67-,76-66-,77-67-,82-78-,82-79-.
What are the key properties of N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide?
N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide has a molecular weight of 1345.74 g/mol, XLogP of 24.18, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[12,20-bis(4-tert-butylphenoxy)-15,17-dioxo-16-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-5-yl]phenyl]acetamide is sourced from PubChem (CID 177497685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).