3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide

C76H59N7O2 — CID 177446890

IUPAC3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide
SMILESCCCCCCCOc1ccc(-c2ccc3ccc4ccc(-c5cccc(C(=O)Nc6cccc(-c7c8nc(c(-c9ccccc9)c9ccc([nH]9)c(-c9ccccc9)c9nc(c(-c%10ccccc%10)c%10ccc7[nH]%10)C=C9)C=C8)c6)c5)nc4c3n2)cc1
InChIInChI=1S/C76H59N7O2/c1-2-3-4-5-15-46-85-59-34-30-49(31-35-59)60-36-32-53-28-29-54-33-37-61(83-75(54)74(53)82-60)55-24-16-26-57(47-55)76(84)77-58-27-17-25-56(48-58)73-68-44-42-66(80-68)71(51-20-11-7-12-21-51)64-40-38-62(78-64)70(50-18-9-6-10-19-50)63-39-41-65(79-63)72(52-22-13-8-14-23-52)67-43-45-69(73)81-67/h6-14,16-45,47-48,78,81H,2-5,15,46H2,1H3,(H,77,84)/b70-62-,70-63-,71-64-,71-66-,72-65-,72-67-,73-68-,73-69-
InChIKeyPTHPQERJGIQCHE-FPQRILBLSA-N
MW1102.36 g/mol
LogP19.36
Rot. Bonds15

About 3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide

3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide (PubChem CID 177446890) has the molecular formula C76H59N7O2 and a molecular weight of 1102.36 g/mol. Its IUPAC name is 3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide
PubChem CID177446890
Molecular FormulaC76H59N7O2
Molecular Weight1102.36 g/mol
Exact Mass1101.47
IUPAC Name3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide
SMILESCCCCCCCOc1ccc(-c2ccc3ccc4ccc(-c5cccc(C(=O)Nc6cccc(-c7c8nc(c(-c9ccccc9)c9ccc([nH]9)c(-c9ccccc9)c9nc(c(-c%10ccccc%10)c%10ccc7[nH]%10)C=C9)C=C8)c6)c5)nc4c3n2)cc1
InChIInChI=1S/C76H59N7O2/c1-2-3-4-5-15-46-85-59-34-30-49(31-35-59)60-36-32-53-28-29-54-33-37-61(83-75(54)74(53)82-60)55-24-16-26-57(47-55)76(84)77-58-27-17-25-56(48-58)73-68-44-42-66(80-68)71(51-20-11-7-12-21-51)64-40-38-62(78-64)70(50-18-9-6-10-19-50)63-39-41-65(79-63)72(52-22-13-8-14-23-52)67-43-45-69(73)81-67/h6-14,16-45,47-48,78,81H,2-5,15,46H2,1H3,(H,77,84)/b70-62-,70-63-,71-64-,71-66-,72-65-,72-67-,73-68-,73-69-
InChIKeyPTHPQERJGIQCHE-FPQRILBLSA-N
XLogP19.36
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.36
LogP ≤ 519.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate
CID 177472624
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
CID 137187412
N-[3-(1H-benzimidazol-2-yl)phenyl]-4-heptoxybenzamide
CID 3131474
5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide?
The IUPAC name of 3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide (CID 177446890) is 3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide.
What is the SMILES notation for 3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide?
The canonical SMILES for 3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide is CCCCCCCOc1ccc(-c2ccc3ccc4ccc(-c5cccc(C(=O)Nc6cccc(-c7c8nc(c(-c9ccccc9)c9ccc([nH]9)c(-c9ccccc9)c9nc(c(-c%10ccccc%10)c%10ccc7[nH]%10)C=C9)C=C8)c6)c5)nc4c3n2)cc1.
What is the InChIKey of 3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide?
The InChIKey is PTHPQERJGIQCHE-FPQRILBLSA-N. The full InChI is InChI=1S/C76H59N7O2/c1-2-3-4-5-15-46-85-59-34-30-49(31-35-59)60-36-32-53-28-29-54-33-37-61(83-75(54)74(53)82-60)55-24-16-26-57(47-55)76(84)77-58-27-17-25-56(48-58)73-68-44-42-66(80-68)71(51-20-11-7-12-21-51)64-40-38-62(78-64)70(50-18-9-6-10-19-50)63-39-41-65(79-63)72(52-22-13-8-14-23-52)67-43-45-69(73)81-67/h6-14,16-45,47-48,78,81H,2-5,15,46H2,1H3,(H,77,84)/b70-62-,70-63-,71-64-,71-66-,72-65-,72-67-,73-68-,73-69-.
What are the key properties of 3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide?
3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide has a molecular weight of 1102.36 g/mol, XLogP of 19.36, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide is sourced from PubChem (CID 177446890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).