1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene

C39H24BrNO2 — CID 169023430

IUPAC1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene
SMILESO=[N+]([O-])c1ccccc1-c1ccc2c(c1)-c1cccc(Br)c1C2(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C39H24BrNO2/c40-36-20-9-17-31-32-24-27(30-16-5-6-21-37(30)41(42)43)22-23-35(32)39(38(31)36,33-18-7-12-25-10-1-3-14-28(25)33)34-19-8-13-26-11-2-4-15-29(26)34/h1-24H
InChIKeyGGIXXTFYUQJTBZ-UHFFFAOYSA-N
MW618.53 g/mol
LogP10.69
Rot. Bonds4

About 1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene

1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene (PubChem CID 169023430) has the molecular formula C39H24BrNO2 and a molecular weight of 618.53 g/mol. Its IUPAC name is 1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene.

Molecular Properties

Compound Name1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene
PubChem CID169023430
Molecular FormulaC39H24BrNO2
Molecular Weight618.53 g/mol
Exact Mass617.10
IUPAC Name1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene
SMILESO=[N+]([O-])c1ccccc1-c1ccc2c(c1)-c1cccc(Br)c1C2(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C39H24BrNO2/c40-36-20-9-17-31-32-24-27(30-16-5-6-21-37(30)41(42)43)22-23-35(32)39(38(31)36,33-18-7-12-25-10-1-3-14-28(25)33)34-19-8-13-26-11-2-4-15-29(26)34/h1-24H
InChIKeyGGIXXTFYUQJTBZ-UHFFFAOYSA-N
XLogP10.69
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.53
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9,9-dimethyl-3-(2-nitrophenyl)fluorene
CID 134530448
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
11,11-dimethyl-3-(2-nitrophenyl)benzo[a]fluorene
CID 126621942
3-[3-(2-nitrophenyl)-9-phenylfluoren-9-yl]pyridine
CID 135176920
1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene]
CID 157178367
9,9-dinaphthalen-1-ylfluorene
CID 140680296
1-nitronaphthalene;hydrate
CID 174470741
3,6-bis(2-nitrophenyl)-9H-carbazole
CID 129277402
2-(5-bromonaphthalen-1-yl)-9,9'-spirobi[fluorene]
CID 142725067
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
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
2-(2-nitrophenyl)dibenzothiophene
CID 66585334

Frequently Asked Questions

What is the IUPAC name of 1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene?
The IUPAC name of 1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene (CID 169023430) is 1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene.
What is the SMILES notation for 1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene?
The canonical SMILES for 1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene is O=[N+]([O-])c1ccccc1-c1ccc2c(c1)-c1cccc(Br)c1C2(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene?
The InChIKey is GGIXXTFYUQJTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24BrNO2/c40-36-20-9-17-31-32-24-27(30-16-5-6-21-37(30)41(42)43)22-23-35(32)39(38(31)36,33-18-7-12-25-10-1-3-14-28(25)33)34-19-8-13-26-11-2-4-15-29(26)34/h1-24H.
What are the key properties of 1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene?
1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene has a molecular weight of 618.53 g/mol, XLogP of 10.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9,9-dinaphthalen-1-yl-6-(2-nitrophenyl)fluorene is sourced from PubChem (CID 169023430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).