4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid

C99H94N6O11S — CID 59941411

IUPAC4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid
SMILESCCC1=c2cc3c(cc2C(C)=CC1(C)C)=C(c1c(C(=O)O)c(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)c(Sc2ccc(C(=O)NCc4ccc(C(=O)NCc5c6oc7cc(O)ccc7c(-c7cc(C(O)O)ccc7C(=O)O)c-6ccc5=O)cc4)cc2)c1-c1ccc(N(C)C)cc1)c1cc2c(cc1C3)N(CC)C(C)(C)C=C2C
InChIInChI=1S/C99H94N6O11S/c1-15-80-77-45-63-43-64-46-81-74(55(4)51-99(7,8)105(81)16-2)49-76(64)88(75(63)48-73(77)54(3)50-98(80,5)6)89-86(59-25-34-67(35-26-59)104(13)14)92(85(58-23-32-66(33-24-58)103(11)12)84(90(89)97(114)115)57-21-30-65(31-22-57)102(9)10)117-69-37-27-61(28-38-69)93(108)100-52-56-17-19-60(20-18-56)94(109)101-53-79-82(107)42-41-72-87(71-40-36-68(106)47-83(71)116-91(72)79)78-44-62(95(110)111)29-39-70(78)96(112)113/h17-42,44-51,95,106,110-111H,15-16,43,52-53H2,1-14H3,(H,100,108)(H,101,109)(H,112,113)(H,114,115)
InChIKeyDRYMVSMIRHRBQS-UHFFFAOYSA-N
MW1575.94 g/mol
LogP18.04
Rot. Bonds21

About 4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid

4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid (PubChem CID 59941411) has the molecular formula C99H94N6O11S and a molecular weight of 1575.94 g/mol. Its IUPAC name is 4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid
PubChem CID59941411
Molecular FormulaC99H94N6O11S
Molecular Weight1575.94 g/mol
Exact Mass1574.67
IUPAC Name4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid
SMILESCCC1=c2cc3c(cc2C(C)=CC1(C)C)=C(c1c(C(=O)O)c(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)c(Sc2ccc(C(=O)NCc4ccc(C(=O)NCc5c6oc7cc(O)ccc7c(-c7cc(C(O)O)ccc7C(=O)O)c-6ccc5=O)cc4)cc2)c1-c1ccc(N(C)C)cc1)c1cc2c(cc1C3)N(CC)C(C)(C)C=C2C
InChIInChI=1S/C99H94N6O11S/c1-15-80-77-45-63-43-64-46-81-74(55(4)51-99(7,8)105(81)16-2)49-76(64)88(75(63)48-73(77)54(3)50-98(80,5)6)89-86(59-25-34-67(35-26-59)104(13)14)92(85(58-23-32-66(33-24-58)103(11)12)84(90(89)97(114)115)57-21-30-65(31-22-57)102(9)10)117-69-37-27-61(28-38-69)93(108)100-52-56-17-19-60(20-18-56)94(109)101-53-79-82(107)42-41-72-87(71-40-36-68(106)47-83(71)116-91(72)79)78-44-62(95(110)111)29-39-70(78)96(112)113/h17-42,44-51,95,106,110-111H,15-16,43,52-53H2,1-14H3,(H,100,108)(H,101,109)(H,112,113)(H,114,115)
InChIKeyDRYMVSMIRHRBQS-UHFFFAOYSA-N
XLogP18.04
TPSA236.66 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001575.94
LogP ≤ 518.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid?
The IUPAC name of 4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid (CID 59941411) is 4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid is CCC1=c2cc3c(cc2C(C)=CC1(C)C)=C(c1c(C(=O)O)c(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)c(Sc2ccc(C(=O)NCc4ccc(C(=O)NCc5c6oc7cc(O)ccc7c(-c7cc(C(O)O)ccc7C(=O)O)c-6ccc5=O)cc4)cc2)c1-c1ccc(N(C)C)cc1)c1cc2c(cc1C3)N(CC)C(C)(C)C=C2C.
What is the InChIKey of 4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid?
The InChIKey is DRYMVSMIRHRBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H94N6O11S/c1-15-80-77-45-63-43-64-46-81-74(55(4)51-99(7,8)105(81)16-2)49-76(64)88(75(63)48-73(77)54(3)50-98(80,5)6)89-86(59-25-34-67(35-26-59)104(13)14)92(85(58-23-32-66(33-24-58)103(11)12)84(90(89)97(114)115)57-21-30-65(31-22-57)102(9)10)117-69-37-27-61(28-38-69)93(108)100-52-56-17-19-60(20-18-56)94(109)101-53-79-82(107)42-41-72-87(71-40-36-68(106)47-83(71)116-91(72)79)78-44-62(95(110)111)29-39-70(78)96(112)113/h17-42,44-51,95,106,110-111H,15-16,43,52-53H2,1-14H3,(H,100,108)(H,101,109)(H,112,113)(H,114,115).
What are the key properties of 4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid?
4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid has a molecular weight of 1575.94 g/mol, XLogP of 18.04, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(1,11-diethyl-2,2,4,8,10,10-hexamethyl-13H-anthra[2,3-g]quinolin-6-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid is sourced from PubChem (CID 59941411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).