2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene]

C31H29Br — CID 166957200

IUPAC2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene]
SMILESBrC1=CC2C(C=C1)C1C=CC(C3=CCCC=C3)=CC1C21C2=CCCC=C2C2C=CC=CC21
InChIInChI=1S/C31H29Br/c32-22-15-17-26-25-16-14-21(20-8-2-1-3-9-20)18-29(25)31(30(26)19-22)27-12-6-4-10-23(27)24-11-5-7-13-28(24)31/h2,4,6,8-19,23,25-27,29-30H,1,3,5,7H2
InChIKeyPTXWCPOXLZZKOC-UHFFFAOYSA-N
MW481.48 g/mol
LogP8.09
Rot. Bonds1

About 2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene]

2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene] (PubChem CID 166957200) has the molecular formula C31H29Br and a molecular weight of 481.48 g/mol. Its IUPAC name is 2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene].

Molecular Properties

Compound Name2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene]
PubChem CID166957200
Molecular FormulaC31H29Br
Molecular Weight481.48 g/mol
Exact Mass480.15
IUPAC Name2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene]
SMILESBrC1=CC2C(C=C1)C1C=CC(C3=CCCC=C3)=CC1C21C2=CCCC=C2C2C=CC=CC21
InChIInChI=1S/C31H29Br/c32-22-15-17-26-25-16-14-21(20-8-2-1-3-9-20)18-29(25)31(30(26)19-22)27-12-6-4-10-23(27)24-11-5-7-13-28(24)31/h2,4,6,8-19,23,25-27,29-30H,1,3,5,7H2
InChIKeyPTXWCPOXLZZKOC-UHFFFAOYSA-N
XLogP8.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene]?
The IUPAC name of 2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene] (CID 166957200) is 2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene].
What is the SMILES notation for 2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene]?
The canonical SMILES for 2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene] is BrC1=CC2C(C=C1)C1C=CC(C3=CCCC=C3)=CC1C21C2=CCCC=C2C2C=CC=CC21.
What is the InChIKey of 2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene]?
The InChIKey is PTXWCPOXLZZKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Br/c32-22-15-17-26-25-16-14-21(20-8-2-1-3-9-20)18-29(25)31(30(26)19-22)27-12-6-4-10-23(27)24-11-5-7-13-28(24)31/h2,4,6,8-19,23,25-27,29-30H,1,3,5,7H2.
What are the key properties of 2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene]?
2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene] has a molecular weight of 481.48 g/mol, XLogP of 8.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromo-7'-cyclohexa-1,5-dien-1-ylspiro[2,3,4b,8a-tetrahydrofluorene-9,9'-4a,4b,8a,9a-tetrahydrofluorene] is sourced from PubChem (CID 166957200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).