4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]

C37H21Br — CID 134528270

IUPAC4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]
SMILESBrc1cccc2c1-c1ccccc1C21c2ccccc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C37H21Br/c38-35-19-9-18-33-36(35)27-15-6-8-17-32(27)37(33)31-16-7-5-14-26(31)30-20-28-24-12-3-1-10-22(24)23-11-2-4-13-25(23)29(28)21-34(30)37/h1-21H
InChIKeyHASFUJGVYOTGFR-UHFFFAOYSA-N
MW545.48 g/mol
LogP10.25
Rot. Bonds

About 4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]

4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene] (PubChem CID 134528270) has the molecular formula C37H21Br and a molecular weight of 545.48 g/mol. Its IUPAC name is 4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene].

Molecular Properties

Compound Name4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]
PubChem CID134528270
Molecular FormulaC37H21Br
Molecular Weight545.48 g/mol
Exact Mass544.08
IUPAC Name4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]
SMILESBrc1cccc2c1-c1ccccc1C21c2ccccc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C37H21Br/c38-35-19-9-18-33-36(35)27-15-6-8-17-32(27)37(33)31-16-7-5-14-26(31)30-20-28-24-12-3-1-10-22(24)23-11-2-4-13-25(23)29(28)21-34(30)37/h1-21H
InChIKeyHASFUJGVYOTGFR-UHFFFAOYSA-N
XLogP10.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene] with MolForge

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Related Compounds

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CID 121391692
5-bromo-2-ethyl-9,9'-spirobi[fluorene]
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4-bromo-4'-methyl-9,9'-spirobi[fluorene]
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9'-bromo-2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
CID 153288141
20'-(3-triphenylen-2-ylphenyl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene]
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2-(5-bromonaphthalen-1-yl)-9,9'-spirobi[fluorene]
CID 142725067
spiro[26-oxaheptacyclo[21.2.1.05,25.06,18.08,16.09,14.019,24]hexacosa-1,3,5(25),6,8(16),9,11,13,17,19(24),20,22-dodecaene-15,9'-fluorene]
CID 166096305
2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]
CID 140873354
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Frequently Asked Questions

What is the IUPAC name of 4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]?
The IUPAC name of 4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene] (CID 134528270) is 4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene].
What is the SMILES notation for 4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]?
The canonical SMILES for 4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene] is Brc1cccc2c1-c1ccccc1C21c2ccccc2-c2cc3c4ccccc4c4ccccc4c3cc21.
What is the InChIKey of 4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]?
The InChIKey is HASFUJGVYOTGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21Br/c38-35-19-9-18-33-36(35)27-15-6-8-17-32(27)37(33)31-16-7-5-14-26(31)30-20-28-24-12-3-1-10-22(24)23-11-2-4-13-25(23)29(28)21-34(30)37/h1-21H.
What are the key properties of 4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]?
4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene] has a molecular weight of 545.48 g/mol, XLogP of 10.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromospiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene] is sourced from PubChem (CID 134528270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).