CID 101183608

C130H86N12O24 — CID 101183608

IUPAC—
SMILESO=C1OCCOc2ccccc2-c2c3nc(c4c5ccc([nH]5)c5c6nc(c(c7ccc2[nH]7)-c2ccccc2OCCOC(=O)c2cc1c(cc2C(=O)OCCOc1ccccc1-5)C(=O)OCCOc1ccccc1-4)-c1nc2cc4nc5c(nc4cc2nc1-6)-c1nc-5c2c4ccc([nH]4)c4c5nc(c6c7ccc([nH]7)c1-c1ccccc1OCCOC(=O)c1cc(c(cc1C(=O)OCCOc1ccccc1-2)C(=O)OCCOc1ccccc1-4)C(=O)OCCOc1ccccc1-6)C=C5)C=C3
InChIInChI=1S/C130H86N12O24/c143-123-75-61-79-80-62-76(75)124(144)160-54-46-152-100-26-10-2-18-68(100)108-84-34-33-83(131-84)107(67-17-1-9-25-99(67)151-45-53-159-123)87-37-41-91(133-87)111(71-21-5-13-29-103(71)155-49-57-163-127(79)147)115-119-120(116(141-115)112(92-42-38-88(108)134-92)72-22-6-14-30-104(72)156-50-58-164-128(80)148)138-96-66-98-97(65-95(96)137-119)139-121-117-113-73-23-7-15-31-105(73)157-51-59-165-129(149)81-63-77-78-64-82(81)130(150)166-60-52-158-106-32-16-8-24-74(106)114(118(142-117)122(121)140-98)94-44-40-90(136-94)110(70-20-4-12-28-102(70)154-48-56-162-126(78)146)86-36-35-85(132-86)109(89-39-43-93(113)135-89)69-19-3-11-27-101(69)153-47-55-161-125(77)145/h1-44,61-66,133-136H,45-60H2/b107-83-,107-87-,108-84+,108-88-,109-85+,109-89-,110-86-,110-90-,111-91-,112-92-,113-93-,114-94+,115-111-,116-112+,117-113-,118-114+
InChIKeyLLCIRIJMJIDKKR-JXNCBJISSA-N
MW2200.18 g/mol
LogP22.94
Rot. Bonds

About CID 101183608

CID 101183608 (PubChem CID 101183608) has the molecular formula C130H86N12O24 and a molecular weight of 2200.18 g/mol.

Molecular Properties

Compound NameCID 101183608
PubChem CID101183608
Molecular FormulaC130H86N12O24
Molecular Weight2200.18 g/mol
Exact Mass2198.59
IUPAC Name—
SMILESO=C1OCCOc2ccccc2-c2c3nc(c4c5ccc([nH]5)c5c6nc(c(c7ccc2[nH]7)-c2ccccc2OCCOC(=O)c2cc1c(cc2C(=O)OCCOc1ccccc1-5)C(=O)OCCOc1ccccc1-4)-c1nc2cc4nc5c(nc4cc2nc1-6)-c1nc-5c2c4ccc([nH]4)c4c5nc(c6c7ccc([nH]7)c1-c1ccccc1OCCOC(=O)c1cc(c(cc1C(=O)OCCOc1ccccc1-2)C(=O)OCCOc1ccccc1-4)C(=O)OCCOc1ccccc1-6)C=C5)C=C3
InChIInChI=1S/C130H86N12O24/c143-123-75-61-79-80-62-76(75)124(144)160-54-46-152-100-26-10-2-18-68(100)108-84-34-33-83(131-84)107(67-17-1-9-25-99(67)151-45-53-159-123)87-37-41-91(133-87)111(71-21-5-13-29-103(71)155-49-57-163-127(79)147)115-119-120(116(141-115)112(92-42-38-88(108)134-92)72-22-6-14-30-104(72)156-50-58-164-128(80)148)138-96-66-98-97(65-95(96)137-119)139-121-117-113-73-23-7-15-31-105(73)157-51-59-165-129(149)81-63-77-78-64-82(81)130(150)166-60-52-158-106-32-16-8-24-74(106)114(118(142-117)122(121)140-98)94-44-40-90(136-94)110(70-20-4-12-28-102(70)154-48-56-162-126(78)146)86-36-35-85(132-86)109(89-39-43-93(113)135-89)69-19-3-11-27-101(69)153-47-55-161-125(77)145/h1-44,61-66,133-136H,45-60H2/b107-83-,107-87-,108-84+,108-88-,109-85+,109-89-,110-86-,110-90-,111-91-,112-92-,113-93-,114-94+,115-111-,116-112+,117-113-,118-114+
InChIKeyLLCIRIJMJIDKKR-JXNCBJISSA-N
XLogP22.94
TPSA450.52 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002200.18
LogP ≤ 522.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride
CID 135540888
CID 102161336
CID 102161336
5,10,15,20-tetrakis(2-ethenylphenyl)-21,23-dihydroporphyrin
CID 136954903
CID 162310326
CID 162310326
nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 158282965
titanium;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
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20,23,29,32,64,67-hexaoxa-12,40,56,69,77,78-hexazatridecacyclo[24.24.17.46,46.12,5.17,11.124,28.141,45.147,50.151,55.014,19.033,38.058,63.170,73]octaheptaconta-1,3,5,7(76),8,10,14,16,18,24,26,28(75),33,35,37,41,43,45(74),46,48,50(69),51(68),52,54,58,60,62,70,72-nonacosaene
CID 101481160
5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin
CID 136734781
dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium
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5,10,15,20-tetraphenyl-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-21,23-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of CID 101183608?
The IUPAC name of CID 101183608 (CID 101183608) is not available.
What is the SMILES notation for CID 101183608?
The canonical SMILES for CID 101183608 is O=C1OCCOc2ccccc2-c2c3nc(c4c5ccc([nH]5)c5c6nc(c(c7ccc2[nH]7)-c2ccccc2OCCOC(=O)c2cc1c(cc2C(=O)OCCOc1ccccc1-5)C(=O)OCCOc1ccccc1-4)-c1nc2cc4nc5c(nc4cc2nc1-6)-c1nc-5c2c4ccc([nH]4)c4c5nc(c6c7ccc([nH]7)c1-c1ccccc1OCCOC(=O)c1cc(c(cc1C(=O)OCCOc1ccccc1-2)C(=O)OCCOc1ccccc1-4)C(=O)OCCOc1ccccc1-6)C=C5)C=C3.
What is the InChIKey of CID 101183608?
The InChIKey is LLCIRIJMJIDKKR-JXNCBJISSA-N. The full InChI is InChI=1S/C130H86N12O24/c143-123-75-61-79-80-62-76(75)124(144)160-54-46-152-100-26-10-2-18-68(100)108-84-34-33-83(131-84)107(67-17-1-9-25-99(67)151-45-53-159-123)87-37-41-91(133-87)111(71-21-5-13-29-103(71)155-49-57-163-127(79)147)115-119-120(116(141-115)112(92-42-38-88(108)134-92)72-22-6-14-30-104(72)156-50-58-164-128(80)148)138-96-66-98-97(65-95(96)137-119)139-121-117-113-73-23-7-15-31-105(73)157-51-59-165-129(149)81-63-77-78-64-82(81)130(150)166-60-52-158-106-32-16-8-24-74(106)114(118(142-117)122(121)140-98)94-44-40-90(136-94)110(70-20-4-12-28-102(70)154-48-56-162-126(78)146)86-36-35-85(132-86)109(89-39-43-93(113)135-89)69-19-3-11-27-101(69)153-47-55-161-125(77)145/h1-44,61-66,133-136H,45-60H2/b107-83-,107-87-,108-84+,108-88-,109-85+,109-89-,110-86-,110-90-,111-91-,112-92-,113-93-,114-94+,115-111-,116-112+,117-113-,118-114+.
What are the key properties of CID 101183608?
CID 101183608 has a molecular weight of 2200.18 g/mol, XLogP of 22.94, 0 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101183608 is sourced from PubChem (CID 101183608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).