9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene]

C35H22Br2O — CID 145010501

IUPAC9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene]
SMILESBrC1=CC2C(c3oc4ccccc4c31)c1c(cc(Br)c3ccccc13)C21c2ccccc2C2C=CC=CC21
InChIInChI=1S/C35H22Br2O/c36-28-17-26-31(22-12-2-1-11-21(22)28)33-27(18-29(37)32-23-13-5-8-16-30(23)38-34(32)33)35(26)24-14-6-3-9-19(24)20-10-4-7-15-25(20)35/h1-19,24,27,33H
InChIKeySVDWBPCLFKFAGO-UHFFFAOYSA-N
MW618.37 g/mol
LogP9.99
Rot. Bonds

About 9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene]

9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene] (PubChem CID 145010501) has the molecular formula C35H22Br2O and a molecular weight of 618.37 g/mol. Its IUPAC name is 9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene].

Molecular Properties

Compound Name9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene]
PubChem CID145010501
Molecular FormulaC35H22Br2O
Molecular Weight618.37 g/mol
Exact Mass616.00
IUPAC Name9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene]
SMILESBrC1=CC2C(c3oc4ccccc4c31)c1c(cc(Br)c3ccccc13)C21c2ccccc2C2C=CC=CC21
InChIInChI=1S/C35H22Br2O/c36-28-17-26-31(22-12-2-1-11-21(22)28)33-27(18-29(37)32-23-13-5-8-16-30(23)38-34(32)33)35(26)24-14-6-3-9-19(24)20-10-4-7-15-25(20)35/h1-19,24,27,33H
InChIKeySVDWBPCLFKFAGO-UHFFFAOYSA-N
XLogP9.99
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.37
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene]?
The IUPAC name of 9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene] (CID 145010501) is 9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene].
What is the SMILES notation for 9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene]?
The canonical SMILES for 9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene] is BrC1=CC2C(c3oc4ccccc4c31)c1c(cc(Br)c3ccccc13)C21c2ccccc2C2C=CC=CC21.
What is the InChIKey of 9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene]?
The InChIKey is SVDWBPCLFKFAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22Br2O/c36-28-17-26-31(22-12-2-1-11-21(22)28)33-27(18-29(37)32-23-13-5-8-16-30(23)38-34(32)33)35(26)24-14-6-3-9-19(24)20-10-4-7-15-25(20)35/h1-19,24,27,33H.
What are the key properties of 9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene]?
9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene] has a molecular weight of 618.37 g/mol, XLogP of 9.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-dibromospiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-2(11),3,5,7,9,14,16(24),17,19,21-decaene-12,9'-4a,9a-dihydrofluorene] is sourced from PubChem (CID 145010501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).