4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol

C40H38O2 — CID 58544536

IUPAC4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol
SMILESCCCCC1(CCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C40H38O2/c1-3-5-23-39(24-6-4-2)35-13-9-7-11-31(35)33-26-38-34(25-37(33)39)32-12-8-10-14-36(32)40(38,27-15-19-29(41)20-16-27)28-17-21-30(42)22-18-28/h7-22,25-26,41-42H,3-6,23-24H2,1-2H3
InChIKeyIMNDMANSYQGHRV-UHFFFAOYSA-N
MW550.74 g/mol
LogP10.11
Rot. Bonds8

About 4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol

4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol (PubChem CID 58544536) has the molecular formula C40H38O2 and a molecular weight of 550.74 g/mol. Its IUPAC name is 4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol.

Molecular Properties

Compound Name4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol
PubChem CID58544536
Molecular FormulaC40H38O2
Molecular Weight550.74 g/mol
Exact Mass550.29
IUPAC Name4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol
SMILESCCCCC1(CCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C40H38O2/c1-3-5-23-39(24-6-4-2)35-13-9-7-11-31(35)33-26-38-34(25-37(33)39)32-12-8-10-14-36(32)40(38,27-15-19-29(41)20-16-27)28-17-21-30(42)22-18-28/h7-22,25-26,41-42H,3-6,23-24H2,1-2H3
InChIKeyIMNDMANSYQGHRV-UHFFFAOYSA-N
XLogP10.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol?
The IUPAC name of 4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol (CID 58544536) is 4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol.
What is the SMILES notation for 4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol?
The canonical SMILES for 4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol is CCCCC1(CCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol?
The InChIKey is IMNDMANSYQGHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O2/c1-3-5-23-39(24-6-4-2)35-13-9-7-11-31(35)33-26-38-34(25-37(33)39)32-12-8-10-14-36(32)40(38,27-15-19-29(41)20-16-27)28-17-21-30(42)22-18-28/h7-22,25-26,41-42H,3-6,23-24H2,1-2H3.
What are the key properties of 4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol?
4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol has a molecular weight of 550.74 g/mol, XLogP of 10.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol is sourced from PubChem (CID 58544536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).