4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid

C108H90O8 — CID 155457779

IUPAC4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid
SMILESCc1cc(-c2cc(C)c(-c3cc(-c4cc(C)c(-c5cc(C)c(-c6ccc(C(=O)O)cc6)cc5C)cc4C)c4ccc5c(-c6cc(C)c(-c7cc(C)c(-c8ccc(C(=O)O)cc8)cc7C)cc6C)cc(-c6cc(C)c(-c7cc(C)c(-c8ccc(C(=O)O)cc8)cc7C)cc6C)c6ccc3c4c65)cc2C)c(C)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C108H90O8/c1-55-41-87(59(5)37-83(55)71-17-25-75(26-18-71)105(109)110)91-45-67(13)95(49-63(91)9)99-53-100(96-50-64(10)92(46-68(96)14)88-42-56(2)84(38-60(88)6)72-19-27-76(28-20-72)106(111)112)80-35-36-82-102(98-52-66(12)94(48-70(98)16)90-44-58(4)86(40-62(90)8)74-23-31-78(32-24-74)108(115)116)54-101(81-34-33-79(99)103(80)104(81)82)97-51-65(11)93(47-69(97)15)89-43-57(3)85(39-61(89)7)73-21-29-77(30-22-73)107(113)114/h17-54H,1-16H3,(H,109,110)(H,111,112)(H,113,114)(H,115,116)
InChIKeyCXGAGTPDOVVDGJ-UHFFFAOYSA-N
MW1515.90 g/mol
LogP28.32
Rot. Bonds16

About 4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid

4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid (PubChem CID 155457779) has the molecular formula C108H90O8 and a molecular weight of 1515.90 g/mol. Its IUPAC name is 4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid
PubChem CID155457779
Molecular FormulaC108H90O8
Molecular Weight1515.90 g/mol
Exact Mass1514.66
IUPAC Name4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid
SMILESCc1cc(-c2cc(C)c(-c3cc(-c4cc(C)c(-c5cc(C)c(-c6ccc(C(=O)O)cc6)cc5C)cc4C)c4ccc5c(-c6cc(C)c(-c7cc(C)c(-c8ccc(C(=O)O)cc8)cc7C)cc6C)cc(-c6cc(C)c(-c7cc(C)c(-c8ccc(C(=O)O)cc8)cc7C)cc6C)c6ccc3c4c65)cc2C)c(C)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C108H90O8/c1-55-41-87(59(5)37-83(55)71-17-25-75(26-18-71)105(109)110)91-45-67(13)95(49-63(91)9)99-53-100(96-50-64(10)92(46-68(96)14)88-42-56(2)84(38-60(88)6)72-19-27-76(28-20-72)106(111)112)80-35-36-82-102(98-52-66(12)94(48-70(98)16)90-44-58(4)86(40-62(90)8)74-23-31-78(32-24-74)108(115)116)54-101(81-34-33-79(99)103(80)104(81)82)97-51-65(11)93(47-69(97)15)89-43-57(3)85(39-61(89)7)73-21-29-77(30-22-73)107(113)114/h17-54H,1-16H3,(H,109,110)(H,111,112)(H,113,114)(H,115,116)
InChIKeyCXGAGTPDOVVDGJ-UHFFFAOYSA-N
XLogP28.32
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001515.90
LogP ≤ 528.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid?
The IUPAC name of 4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid (CID 155457779) is 4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid?
The canonical SMILES for 4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid is Cc1cc(-c2cc(C)c(-c3cc(-c4cc(C)c(-c5cc(C)c(-c6ccc(C(=O)O)cc6)cc5C)cc4C)c4ccc5c(-c6cc(C)c(-c7cc(C)c(-c8ccc(C(=O)O)cc8)cc7C)cc6C)cc(-c6cc(C)c(-c7cc(C)c(-c8ccc(C(=O)O)cc8)cc7C)cc6C)c6ccc3c4c65)cc2C)c(C)cc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid?
The InChIKey is CXGAGTPDOVVDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H90O8/c1-55-41-87(59(5)37-83(55)71-17-25-75(26-18-71)105(109)110)91-45-67(13)95(49-63(91)9)99-53-100(96-50-64(10)92(46-68(96)14)88-42-56(2)84(38-60(88)6)72-19-27-76(28-20-72)106(111)112)80-35-36-82-102(98-52-66(12)94(48-70(98)16)90-44-58(4)86(40-62(90)8)74-23-31-78(32-24-74)108(115)116)54-101(81-34-33-79(99)103(80)104(81)82)97-51-65(11)93(47-69(97)15)89-43-57(3)85(39-61(89)7)73-21-29-77(30-22-73)107(113)114/h17-54H,1-16H3,(H,109,110)(H,111,112)(H,113,114)(H,115,116).
What are the key properties of 4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid?
4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid has a molecular weight of 1515.90 g/mol, XLogP of 28.32, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid is sourced from PubChem (CID 155457779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).