9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid

C40H24N2O8 — CID 102346573

IUPAC9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)c1cc(C(=O)O)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(C(=O)O)cc4c4cc(C(=O)O)ccc43)cc2)cc1
InChIInChI=1S/C40H24N2O8/c43-37(44)23-5-13-33-29(17-23)30-18-24(38(45)46)6-14-34(30)41(33)27-9-1-21(2-10-27)22-3-11-28(12-4-22)42-35-15-7-25(39(47)48)19-31(35)32-20-26(40(49)50)8-16-36(32)42/h1-20H,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyVENUPVZYXSHACQ-UHFFFAOYSA-N
MW660.64 g/mol
LogP8.34
Rot. Bonds7

About 9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid

9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid (PubChem CID 102346573) has the molecular formula C40H24N2O8 and a molecular weight of 660.64 g/mol. Its IUPAC name is 9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid.

Molecular Properties

Compound Name9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid
PubChem CID102346573
Molecular FormulaC40H24N2O8
Molecular Weight660.64 g/mol
Exact Mass660.15
IUPAC Name9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)c1cc(C(=O)O)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(C(=O)O)cc4c4cc(C(=O)O)ccc43)cc2)cc1
InChIInChI=1S/C40H24N2O8/c43-37(44)23-5-13-33-29(17-23)30-18-24(38(45)46)6-14-34(30)41(33)27-9-1-21(2-10-27)22-3-11-28(12-4-22)42-35-15-7-25(39(47)48)19-31(35)32-20-26(40(49)50)8-16-36(32)42/h1-20H,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyVENUPVZYXSHACQ-UHFFFAOYSA-N
XLogP8.34
TPSA159.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.64
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid?
The IUPAC name of 9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid (CID 102346573) is 9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid.
What is the SMILES notation for 9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid?
The canonical SMILES for 9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid is O=C(O)c1ccc2c(c1)c1cc(C(=O)O)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(C(=O)O)cc4c4cc(C(=O)O)ccc43)cc2)cc1.
What is the InChIKey of 9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid?
The InChIKey is VENUPVZYXSHACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O8/c43-37(44)23-5-13-33-29(17-23)30-18-24(38(45)46)6-14-34(30)41(33)27-9-1-21(2-10-27)22-3-11-28(12-4-22)42-35-15-7-25(39(47)48)19-31(35)32-20-26(40(49)50)8-16-36(32)42/h1-20H,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid?
9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid has a molecular weight of 660.64 g/mol, XLogP of 8.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(3,6-dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid is sourced from PubChem (CID 102346573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).