CID 177450369

C124H134Cl8N8O24 — CID 177450369

IUPAC—
SMILESCCCCCOc1c(Cl)c(Cl)c2c3c1-c1nc-3nc3[nH]c(nc4nc5nc6[nH]c(n1)c1c(OCCCCC)c(Cl)c(Cl)c(c61)OCCOCCOCCOCCOc1ccc6ccccc6c1-c1c(ccc6ccccc16)OCCOCCOCCOCCOc1c(Cl)c(Cl)c(OCCCCC)c-4c1-5)c1c(OCCCCC)c(Cl)c(Cl)c(c31)OCCOCCOCCOCCOc1ccc3ccccc3c1-c1c(ccc3ccccc13)OCCOCCOCCOCCO2
InChIInChI=1S/C124H134Cl8N8O24/c1-5-9-21-41-157-109-93-97-113(105(129)101(109)125)161-73-65-149-57-49-141-45-53-145-61-69-153-85-37-33-77-25-13-17-29-81(77)89(85)90-82-30-18-14-26-78(82)34-38-86(90)155-71-63-147-55-47-143-51-59-151-67-75-163-115-99-95(111(103(127)107(115)131)159-43-23-11-7-3)119-134-120-96-100-116(108(132)104(128)112(96)160-44-24-12-8-4)164-76-68-152-60-52-144-48-56-148-64-72-156-88-40-36-80-28-16-20-32-84(80)92(88)91-83-31-19-15-27-79(83)35-39-87(91)154-70-62-146-54-46-142-50-58-150-66-74-162-114-98-94(110(102(126)106(114)130)158-42-22-10-6-2)118(136-123(98)140-124(100)138-120)133-117(93)135-121(97)139-122(99)137-119/h13-20,25-40H,5-12,21-24,41-76H2,1-4H3,(H2,133,134,135,136,137,138,139,140)
InChIKeyVRDHRPZLUXVACX-UHFFFAOYSA-N
MW2404.09 g/mol
LogP28.98
Rot. Bonds20

About CID 177450369

CID 177450369 (PubChem CID 177450369) has the molecular formula C124H134Cl8N8O24 and a molecular weight of 2404.09 g/mol.

Molecular Properties

Compound NameCID 177450369
PubChem CID177450369
Molecular FormulaC124H134Cl8N8O24
Molecular Weight2404.09 g/mol
Exact Mass2398.70
IUPAC Name—
SMILESCCCCCOc1c(Cl)c(Cl)c2c3c1-c1nc-3nc3[nH]c(nc4nc5nc6[nH]c(n1)c1c(OCCCCC)c(Cl)c(Cl)c(c61)OCCOCCOCCOCCOc1ccc6ccccc6c1-c1c(ccc6ccccc16)OCCOCCOCCOCCOc1c(Cl)c(Cl)c(OCCCCC)c-4c1-5)c1c(OCCCCC)c(Cl)c(Cl)c(c31)OCCOCCOCCOCCOc1ccc3ccccc3c1-c1c(ccc3ccccc13)OCCOCCOCCOCCO2
InChIInChI=1S/C124H134Cl8N8O24/c1-5-9-21-41-157-109-93-97-113(105(129)101(109)125)161-73-65-149-57-49-141-45-53-145-61-69-153-85-37-33-77-25-13-17-29-81(77)89(85)90-82-30-18-14-26-78(82)34-38-86(90)155-71-63-147-55-47-143-51-59-151-67-75-163-115-99-95(111(103(127)107(115)131)159-43-23-11-7-3)119-134-120-96-100-116(108(132)104(128)112(96)160-44-24-12-8-4)164-76-68-152-60-52-144-48-56-148-64-72-156-88-40-36-80-28-16-20-32-84(80)92(88)91-83-31-19-15-27-79(83)35-39-87(91)154-70-62-146-54-46-142-50-58-150-66-74-162-114-98-94(110(102(126)106(114)130)158-42-22-10-6-2)118(136-123(98)140-124(100)138-120)133-117(93)135-121(97)139-122(99)137-119/h13-20,25-40H,5-12,21-24,41-76H2,1-4H3,(H2,133,134,135,136,137,138,139,140)
InChIKeyVRDHRPZLUXVACX-UHFFFAOYSA-N
XLogP28.98
TPSA330.44 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002404.09
LogP ≤ 528.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Related Compounds

5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 135471803
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
11,12,25,26,40,41,54,55-octachloro-10,27,39,56-tetrakis(3-methylbutoxy)-14,17,20,23,43,46,49,52-octaoxa-2,6,31,35-tetrazaundecacyclo[34.22.1.17,30.03,57.05,9.08,13.024,29.028,32.034,38.037,42.053,58]hexaconta-1(59),2,4,7(60),8,10,12,24,26,28,30,32,34(38),36,39,41,53,55,57-nonadecaene
CID 136734492
28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 177483755
12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene
CID 134943456
10-iodo-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene
CID 170897008
trilithium;cerium(3+);tris(1-(2-oxidonaphthalen-1-yl)naphthalen-2-olate);oxolane;pentane
CID 139048372
bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane
CID 139089839
[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol
CID 122402646
12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione
CID 132537273
9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
CID 10153763
3-ethenyl-2-pentoxy-1-(2-pentoxynaphthalen-1-yl)naphthalene
CID 122395974

Frequently Asked Questions

What is the IUPAC name of CID 177450369?
The IUPAC name of CID 177450369 (CID 177450369) is not available.
What is the SMILES notation for CID 177450369?
The canonical SMILES for CID 177450369 is CCCCCOc1c(Cl)c(Cl)c2c3c1-c1nc-3nc3[nH]c(nc4nc5nc6[nH]c(n1)c1c(OCCCCC)c(Cl)c(Cl)c(c61)OCCOCCOCCOCCOc1ccc6ccccc6c1-c1c(ccc6ccccc16)OCCOCCOCCOCCOc1c(Cl)c(Cl)c(OCCCCC)c-4c1-5)c1c(OCCCCC)c(Cl)c(Cl)c(c31)OCCOCCOCCOCCOc1ccc3ccccc3c1-c1c(ccc3ccccc13)OCCOCCOCCOCCO2.
What is the InChIKey of CID 177450369?
The InChIKey is VRDHRPZLUXVACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H134Cl8N8O24/c1-5-9-21-41-157-109-93-97-113(105(129)101(109)125)161-73-65-149-57-49-141-45-53-145-61-69-153-85-37-33-77-25-13-17-29-81(77)89(85)90-82-30-18-14-26-78(82)34-38-86(90)155-71-63-147-55-47-143-51-59-151-67-75-163-115-99-95(111(103(127)107(115)131)159-43-23-11-7-3)119-134-120-96-100-116(108(132)104(128)112(96)160-44-24-12-8-4)164-76-68-152-60-52-144-48-56-148-64-72-156-88-40-36-80-28-16-20-32-84(80)92(88)91-83-31-19-15-27-79(83)35-39-87(91)154-70-62-146-54-46-142-50-58-150-66-74-162-114-98-94(110(102(126)106(114)130)158-42-22-10-6-2)118(136-123(98)140-124(100)138-120)133-117(93)135-121(97)139-122(99)137-119/h13-20,25-40H,5-12,21-24,41-76H2,1-4H3,(H2,133,134,135,136,137,138,139,140).
What are the key properties of CID 177450369?
CID 177450369 has a molecular weight of 2404.09 g/mol, XLogP of 28.98, 20 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177450369 is sourced from PubChem (CID 177450369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).