3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene

C53H36 — CID 58511730

IUPAC3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)cc5c6ccccc6c(-c6ccc7ccccc7c6)cc5c4c3)cc21
InChIInChI=1S/C53H36/c1-53(2)51-18-10-9-17-44(51)45-26-24-38(30-52(45)53)37-23-25-43-47(40-22-20-34-12-4-6-14-36(34)28-40)31-49-42-16-8-7-15-41(42)46(32-50(49)48(43)29-37)39-21-19-33-11-3-5-13-35(33)27-39/h3-32H,1-2H3
InChIKeyDPNNEBOMCUMXQP-UHFFFAOYSA-N
MW672.87 g/mol
LogP14.76
Rot. Bonds3

About 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene

3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene (PubChem CID 58511730) has the molecular formula C53H36 and a molecular weight of 672.87 g/mol. Its IUPAC name is 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene.

Molecular Properties

Compound Name3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
PubChem CID58511730
Molecular FormulaC53H36
Molecular Weight672.87 g/mol
Exact Mass672.28
IUPAC Name3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)cc5c6ccccc6c(-c6ccc7ccccc7c6)cc5c4c3)cc21
InChIInChI=1S/C53H36/c1-53(2)51-18-10-9-17-44(51)45-26-24-38(30-52(45)53)37-23-25-43-47(40-22-20-34-12-4-6-14-36(34)28-40)31-49-42-16-8-7-15-41(42)46(32-50(49)48(43)29-37)39-21-19-33-11-3-5-13-35(33)27-39/h3-32H,1-2H3
InChIKeyDPNNEBOMCUMXQP-UHFFFAOYSA-N
XLogP14.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene
CID 58511674
2-[7-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]triphenylene
CID 58569633
21-[7-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 58569373
21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 58569858
6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene
CID 58511709
9-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-15-(6-naphthalen-2-ylnaphthalen-2-yl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58151602
6-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]chrysene
CID 58569584
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene
CID 160803999
3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
CID 123737415
2-(9,9-dimethylfluoren-2-yl)-7-[7-[7-[7-[9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 123392580
2-(9,9-dimethylfluoren-2-yl)-7-[9,9-dimethyl-7-[4-(4-naphthalen-2-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluorene
CID 123709509
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene
CID 58511736

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene?
The IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene (CID 58511730) is 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene.
What is the SMILES notation for 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene?
The canonical SMILES for 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)cc5c6ccccc6c(-c6ccc7ccccc7c6)cc5c4c3)cc21.
What is the InChIKey of 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene?
The InChIKey is DPNNEBOMCUMXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36/c1-53(2)51-18-10-9-17-44(51)45-26-24-38(30-52(45)53)37-23-25-43-47(40-22-20-34-12-4-6-14-36(34)28-40)31-49-42-16-8-7-15-41(42)46(32-50(49)48(43)29-37)39-21-19-33-11-3-5-13-35(33)27-39/h3-32H,1-2H3.
What are the key properties of 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene?
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene has a molecular weight of 672.87 g/mol, XLogP of 14.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene is sourced from PubChem (CID 58511730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).