CID 122205003

C136H128O24P8 — CID 122205003

IUPAC—
SMILESO=P1(c2ccccc2)Oc2cc3c4cc2C2CCCCCCCCC5c6cc7c8cc6OP(=O)(c6ccccc6)Oc6cc9c(cc65)C5CCCCCCCCC6c%10cc2c(cc%10OP(=O)(c2ccccc2)Oc2cc%10c(cc26)C2CCCCCCCCC6c%11cc(c(cc%11OP(=O)(c%11ccccc%11)Oc%11cc(c5cc%116)OP(=O)(c5ccccc5)O9)OP(=O)(c5ccccc5)O8)C7CCCCCCCCC4c4cc2c(cc4OP(=O)(c2ccccc2)O3)OP(=O)(c2ccccc2)O%10)O1
InChIInChI=1S/C136H128O24P8/c137-161(89-49-25-17-26-50-89)145-121-81-125-109-73-105(121)97-65-41-9-1-2-10-42-66-98-107-75-111-101-69-45-13-5-3-11-43-67-99(109)113-77-117-103-71-47-15-7-8-16-48-72-104-119-79-115(101)131-87-135(119)159-168(144,96-63-39-24-40-64-96)160-136-88-132-116(80-120(104)136)102(112-76-108(98)124(84-128(112)152-166(142,156-132)94-59-35-22-36-60-94)148-162(138,90-51-27-18-28-52-90)147-123(107)83-127(111)151-165(141,155-131)93-57-33-21-34-58-93)70-46-14-6-4-12-44-68-100-110-74-106(97)122(146-161)82-126(110)150-164(140,92-55-31-20-32-56-92)154-130-86-134(118(103)78-114(100)130)158-167(143,95-61-37-23-38-62-95)157-133(117)85-129(113)153-163(139,149-125)91-53-29-19-30-54-91/h17-40,49-64,73-88,97-104H,1-16,41-48,65-72H2
InChIKeyJAXLNQGIMSXGIA-UHFFFAOYSA-N
MW2394.29 g/mol
LogP35.91
Rot. Bonds8

About CID 122205003

CID 122205003 (PubChem CID 122205003) has the molecular formula C136H128O24P8 and a molecular weight of 2394.29 g/mol.

Molecular Properties

Compound NameCID 122205003
PubChem CID122205003
Molecular FormulaC136H128O24P8
Molecular Weight2394.29 g/mol
Exact Mass2392.67
IUPAC Name—
SMILESO=P1(c2ccccc2)Oc2cc3c4cc2C2CCCCCCCCC5c6cc7c8cc6OP(=O)(c6ccccc6)Oc6cc9c(cc65)C5CCCCCCCCC6c%10cc2c(cc%10OP(=O)(c2ccccc2)Oc2cc%10c(cc26)C2CCCCCCCCC6c%11cc(c(cc%11OP(=O)(c%11ccccc%11)Oc%11cc(c5cc%116)OP(=O)(c5ccccc5)O9)OP(=O)(c5ccccc5)O8)C7CCCCCCCCC4c4cc2c(cc4OP(=O)(c2ccccc2)O3)OP(=O)(c2ccccc2)O%10)O1
InChIInChI=1S/C136H128O24P8/c137-161(89-49-25-17-26-50-89)145-121-81-125-109-73-105(121)97-65-41-9-1-2-10-42-66-98-107-75-111-101-69-45-13-5-3-11-43-67-99(109)113-77-117-103-71-47-15-7-8-16-48-72-104-119-79-115(101)131-87-135(119)159-168(144,96-63-39-24-40-64-96)160-136-88-132-116(80-120(104)136)102(112-76-108(98)124(84-128(112)152-166(142,156-132)94-59-35-22-36-60-94)148-162(138,90-51-27-18-28-52-90)147-123(107)83-127(111)151-165(141,155-131)93-57-33-21-34-58-93)70-46-14-6-4-12-44-68-100-110-74-106(97)122(146-161)82-126(110)150-164(140,92-55-31-20-32-56-92)154-130-86-134(118(103)78-114(100)130)158-167(143,95-61-37-23-38-62-95)157-133(117)85-129(113)153-163(139,149-125)91-53-29-19-30-54-91/h17-40,49-64,73-88,97-104H,1-16,41-48,65-72H2
InChIKeyJAXLNQGIMSXGIA-UHFFFAOYSA-N
XLogP35.91
TPSA284.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002394.29
LogP ≤ 535.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

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8,16,24-triphenyl-7,9,15,17,23,25,55,57-octaoxa-50,51,52,53-tetraza-8λ5,16λ5,24λ5-triphospha-56-phosphoniatridecacyclo[29.14.4.34,28.12,6.110,14.118,22.126,30.132,35.137,40.142,45.146,49.012,41.020,36]hexaconta-2,4,6(60),10(59),11,13,18,20,22(58),26(54),27,29,32,34,37,39,42,44,46,48-icosaene 8,16,24,56-tetraoxide
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Frequently Asked Questions

What is the IUPAC name of CID 122205003?
The IUPAC name of CID 122205003 (CID 122205003) is not available.
What is the SMILES notation for CID 122205003?
The canonical SMILES for CID 122205003 is O=P1(c2ccccc2)Oc2cc3c4cc2C2CCCCCCCCC5c6cc7c8cc6OP(=O)(c6ccccc6)Oc6cc9c(cc65)C5CCCCCCCCC6c%10cc2c(cc%10OP(=O)(c2ccccc2)Oc2cc%10c(cc26)C2CCCCCCCCC6c%11cc(c(cc%11OP(=O)(c%11ccccc%11)Oc%11cc(c5cc%116)OP(=O)(c5ccccc5)O9)OP(=O)(c5ccccc5)O8)C7CCCCCCCCC4c4cc2c(cc4OP(=O)(c2ccccc2)O3)OP(=O)(c2ccccc2)O%10)O1.
What is the InChIKey of CID 122205003?
The InChIKey is JAXLNQGIMSXGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H128O24P8/c137-161(89-49-25-17-26-50-89)145-121-81-125-109-73-105(121)97-65-41-9-1-2-10-42-66-98-107-75-111-101-69-45-13-5-3-11-43-67-99(109)113-77-117-103-71-47-15-7-8-16-48-72-104-119-79-115(101)131-87-135(119)159-168(144,96-63-39-24-40-64-96)160-136-88-132-116(80-120(104)136)102(112-76-108(98)124(84-128(112)152-166(142,156-132)94-59-35-22-36-60-94)148-162(138,90-51-27-18-28-52-90)147-123(107)83-127(111)151-165(141,155-131)93-57-33-21-34-58-93)70-46-14-6-4-12-44-68-100-110-74-106(97)122(146-161)82-126(110)150-164(140,92-55-31-20-32-56-92)154-130-86-134(118(103)78-114(100)130)158-167(143,95-61-37-23-38-62-95)157-133(117)85-129(113)153-163(139,149-125)91-53-29-19-30-54-91/h17-40,49-64,73-88,97-104H,1-16,41-48,65-72H2.
What are the key properties of CID 122205003?
CID 122205003 has a molecular weight of 2394.29 g/mol, XLogP of 35.91, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122205003 is sourced from PubChem (CID 122205003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).