2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene]

C35H26Br2 — CID 126712554

IUPAC2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene]
SMILESBrC1=CC2C(C=C1)c1ccc(Br)cc1C21C2=CC3=C4C(=CCCC4C2c2ccccc21)C1=C3CCC=C1
InChIInChI=1S/C35H26Br2/c36-19-12-14-23-24-15-13-20(37)17-31(24)35(30(23)16-19)29-11-4-3-8-26(29)34-27-10-5-9-25-21-6-1-2-7-22(21)28(33(25)27)18-32(34)35/h1,3-4,6,8-9,11-18,23,27,30,34H,2,5,7,10H2
InChIKeyXNXPOFMDTBYLPA-UHFFFAOYSA-N
MW606.40 g/mol
LogP9.63
Rot. Bonds

About 2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene]

2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene] (PubChem CID 126712554) has the molecular formula C35H26Br2 and a molecular weight of 606.40 g/mol. Its IUPAC name is 2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene].

Molecular Properties

Compound Name2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene]
PubChem CID126712554
Molecular FormulaC35H26Br2
Molecular Weight606.40 g/mol
Exact Mass604.04
IUPAC Name2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene]
SMILESBrC1=CC2C(C=C1)c1ccc(Br)cc1C21C2=CC3=C4C(=CCCC4C2c2ccccc21)C1=C3CCC=C1
InChIInChI=1S/C35H26Br2/c36-19-12-14-23-24-15-13-20(37)17-31(24)35(30(23)16-19)29-11-4-3-8-26(29)34-27-10-5-9-25-21-6-1-2-7-22(21)28(33(25)27)18-32(34)35/h1,3-4,6,8-9,11-18,23,27,30,34H,2,5,7,10H2
InChIKeyXNXPOFMDTBYLPA-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.40
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene] with MolForge

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Related Compounds

2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene
CID 172546280
9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene]
CID 155036568
3'-bromo-6'-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]
CID 123378700
9,9-diphenyl-2-propyl-4a,9a-dihydrofluorene
CID 163685028
N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine
CID 166864273
13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
CID 13194167
7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene]
CID 166957248
2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline
CID 145358334
8-bromo-6,6-dimethyl-1,2,4,4a,5,10b-hexahydrobenzo[f]quinolin-3-one
CID 19707361
2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene]
CID 123276399
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6969702
N-(4-cyclohexa-1,5-dien-1-yl-6-phenylcyclohexa-1,5-dien-1-yl)-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-6,7-dihydrophenanthren-3-amine
CID 123855546

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene]?
The IUPAC name of 2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene] (CID 126712554) is 2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene].
What is the SMILES notation for 2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene]?
The canonical SMILES for 2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene] is BrC1=CC2C(C=C1)c1ccc(Br)cc1C21C2=CC3=C4C(=CCCC4C2c2ccccc21)C1=C3CCC=C1.
What is the InChIKey of 2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene]?
The InChIKey is XNXPOFMDTBYLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26Br2/c36-19-12-14-23-24-15-13-20(37)17-31(24)35(30(23)16-19)29-11-4-3-8-26(29)34-27-10-5-9-25-21-6-1-2-7-22(21)28(33(25)27)18-32(34)35/h1,3-4,6,8-9,11-18,23,27,30,34H,2,5,7,10H2.
What are the key properties of 2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene]?
2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene] has a molecular weight of 606.40 g/mol, XLogP of 9.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromospiro[4a,9a-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-3,5,7,10,12(23),13(18),16,19-octaene] is sourced from PubChem (CID 126712554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).