1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione

C146H198N6O20 — CID 122449027

IUPAC1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione
SMILESCCN(CC)CCCC(=O)c1cnc2cc(CC(=O)CCCOCCCC(=O)CCCCCOc3cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c4cccc(C)c4C)(CCCCC(=O)c4cccc(C)c4C)CCCCC(=O)c4cccc(C)c4C)cc(OCCCCCC(=O)CCCOCCCC(=O)Cc4ccc5cc(C(=O)CCCN(CC)CC)cnc5c4)c3OCCCCCC(=O)CCCOCCCC(=O)Cc3ccc4cc(C(=O)CCCN(CC)CC)cnc4c3)ccc2c1
InChIInChI=1S/C146H198N6O20/c1-13-150(14-2)81-40-68-136(160)120-99-116-75-72-113(96-132(116)147-104-120)93-126(156)58-46-87-167-84-43-55-123(153)52-23-20-34-90-170-142-102-119(135(159)64-26-19-27-71-144(166)146(78-31-28-65-139(163)129-61-37-49-107(7)110(129)10,79-32-29-66-140(164)130-62-38-50-108(8)111(130)11)80-33-30-67-141(165)131-63-39-51-109(9)112(131)12)103-143(171-91-35-21-24-53-124(154)56-44-85-168-88-47-59-127(157)94-114-73-76-117-100-121(105-148-133(117)97-114)137(161)69-41-82-151(15-3)16-4)145(142)172-92-36-22-25-54-125(155)57-45-86-169-89-48-60-128(158)95-115-74-77-118-101-122(106-149-134(118)98-115)138(162)70-42-83-152(17-5)18-6/h37-39,49-51,61-63,72-77,96-106H,13-36,40-48,52-60,64-71,78-95H2,1-12H3
InChIKeyFSKIFYDVIFCKFC-UHFFFAOYSA-N
MW2357.21 g/mol
LogP30.81
Rot. Bonds98

About 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione

1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione (PubChem CID 122449027) has the molecular formula C146H198N6O20 and a molecular weight of 2357.21 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione
PubChem CID122449027
Molecular FormulaC146H198N6O20
Molecular Weight2357.21 g/mol
Exact Mass2355.47
IUPAC Name1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione
SMILESCCN(CC)CCCC(=O)c1cnc2cc(CC(=O)CCCOCCCC(=O)CCCCCOc3cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c4cccc(C)c4C)(CCCCC(=O)c4cccc(C)c4C)CCCCC(=O)c4cccc(C)c4C)cc(OCCCCCC(=O)CCCOCCCC(=O)Cc4ccc5cc(C(=O)CCCN(CC)CC)cnc5c4)c3OCCCCCC(=O)CCCOCCCC(=O)Cc3ccc4cc(C(=O)CCCN(CC)CC)cnc4c3)ccc2c1
InChIInChI=1S/C146H198N6O20/c1-13-150(14-2)81-40-68-136(160)120-99-116-75-72-113(96-132(116)147-104-120)93-126(156)58-46-87-167-84-43-55-123(153)52-23-20-34-90-170-142-102-119(135(159)64-26-19-27-71-144(166)146(78-31-28-65-139(163)129-61-37-49-107(7)110(129)10,79-32-29-66-140(164)130-62-38-50-108(8)111(130)11)80-33-30-67-141(165)131-63-39-51-109(9)112(131)12)103-143(171-91-35-21-24-53-124(154)56-44-85-168-88-47-59-127(157)94-114-73-76-117-100-121(105-148-133(117)97-114)137(161)69-41-82-151(15-3)16-4)145(142)172-92-36-22-25-54-125(155)57-45-86-169-89-48-60-128(158)95-115-74-77-118-101-122(106-149-134(118)98-115)138(162)70-42-83-152(17-5)18-6/h37-39,49-51,61-63,72-77,96-106H,13-36,40-48,52-60,64-71,78-95H2,1-12H3
InChIKeyFSKIFYDVIFCKFC-UHFFFAOYSA-N
XLogP30.81
TPSA342.75 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds98
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002357.21
LogP ≤ 530.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione?
The IUPAC name of 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione (CID 122449027) is 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione is CCN(CC)CCCC(=O)c1cnc2cc(CC(=O)CCCOCCCC(=O)CCCCCOc3cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c4cccc(C)c4C)(CCCCC(=O)c4cccc(C)c4C)CCCCC(=O)c4cccc(C)c4C)cc(OCCCCCC(=O)CCCOCCCC(=O)Cc4ccc5cc(C(=O)CCCN(CC)CC)cnc5c4)c3OCCCCCC(=O)CCCOCCCC(=O)Cc3ccc4cc(C(=O)CCCN(CC)CC)cnc4c3)ccc2c1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione?
The InChIKey is FSKIFYDVIFCKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H198N6O20/c1-13-150(14-2)81-40-68-136(160)120-99-116-75-72-113(96-132(116)147-104-120)93-126(156)58-46-87-167-84-43-55-123(153)52-23-20-34-90-170-142-102-119(135(159)64-26-19-27-71-144(166)146(78-31-28-65-139(163)129-61-37-49-107(7)110(129)10,79-32-29-66-140(164)130-62-38-50-108(8)111(130)11)80-33-30-67-141(165)131-63-39-51-109(9)112(131)12)103-143(171-91-35-21-24-53-124(154)56-44-85-168-88-47-59-127(157)94-114-73-76-117-100-121(105-148-133(117)97-114)137(161)69-41-82-151(15-3)16-4)145(142)172-92-36-22-25-54-125(155)57-45-86-169-89-48-60-128(158)95-115-74-77-118-101-122(106-149-134(118)98-115)138(162)70-42-83-152(17-5)18-6/h37-39,49-51,61-63,72-77,96-106H,13-36,40-48,52-60,64-71,78-95H2,1-12H3.
What are the key properties of 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione?
1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione has a molecular weight of 2357.21 g/mol, XLogP of 30.81, 98 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]phenyl]tridecane-1,7,13-trione is sourced from PubChem (CID 122449027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).