2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol

C49H57BrO — CID 169286044

IUPAC2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol
SMILESCC1(c2ccc(-c3ccc(C4(C)CCC5(CCCCC5)CC4)cc3C3(O)c4ccccc4-c4ccc(Br)cc43)cc2)CCC2(CCCCC2)CC1
InChIInChI=1S/C49H57BrO/c1-45(25-29-47(30-26-45)21-7-3-8-22-47)36-15-13-35(14-16-36)39-19-17-37(46(2)27-31-48(32-28-46)23-9-4-10-24-48)33-43(39)49(51)42-12-6-5-11-40(42)41-20-18-38(50)34-44(41)49/h5-6,11-20,33-34,51H,3-4,7-10,21-32H2,1-2H3
InChIKeyGGHQXAGFOPJDLS-UHFFFAOYSA-N
MW741.90 g/mol
LogP13.95
Rot. Bonds4

About 2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol

2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol (PubChem CID 169286044) has the molecular formula C49H57BrO and a molecular weight of 741.90 g/mol. Its IUPAC name is 2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol.

Molecular Properties

Compound Name2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol
PubChem CID169286044
Molecular FormulaC49H57BrO
Molecular Weight741.90 g/mol
Exact Mass740.36
IUPAC Name2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol
SMILESCC1(c2ccc(-c3ccc(C4(C)CCC5(CCCCC5)CC4)cc3C3(O)c4ccccc4-c4ccc(Br)cc43)cc2)CCC2(CCCCC2)CC1
InChIInChI=1S/C49H57BrO/c1-45(25-29-47(30-26-45)21-7-3-8-22-47)36-15-13-35(14-16-36)39-19-17-37(46(2)27-31-48(32-28-46)23-9-4-10-24-48)33-43(39)49(51)42-12-6-5-11-40(42)41-20-18-38(50)34-44(41)49/h5-6,11-20,33-34,51H,3-4,7-10,21-32H2,1-2H3
InChIKeyGGHQXAGFOPJDLS-UHFFFAOYSA-N
XLogP13.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.90
LogP ≤ 513.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol?
The IUPAC name of 2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol (CID 169286044) is 2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol.
What is the SMILES notation for 2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol?
The canonical SMILES for 2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol is CC1(c2ccc(-c3ccc(C4(C)CCC5(CCCCC5)CC4)cc3C3(O)c4ccccc4-c4ccc(Br)cc43)cc2)CCC2(CCCCC2)CC1.
What is the InChIKey of 2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol?
The InChIKey is GGHQXAGFOPJDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57BrO/c1-45(25-29-47(30-26-45)21-7-3-8-22-47)36-15-13-35(14-16-36)39-19-17-37(46(2)27-31-48(32-28-46)23-9-4-10-24-48)33-43(39)49(51)42-12-6-5-11-40(42)41-20-18-38(50)34-44(41)49/h5-6,11-20,33-34,51H,3-4,7-10,21-32H2,1-2H3.
What are the key properties of 2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol?
2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol has a molecular weight of 741.90 g/mol, XLogP of 13.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-[5-(3-methylspiro[5.5]undecan-3-yl)-2-[4-(3-methylspiro[5.5]undecan-3-yl)phenyl]phenyl]fluoren-9-ol is sourced from PubChem (CID 169286044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).