3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene

C53H36 — CID 58511736

IUPAC3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5cccc6ccccc56)cc5c6ccccc6c(-c6cccc7ccccc67)cc5c4c3)cc21
InChIInChI=1S/C53H36/c1-53(2)51-24-10-9-21-44(51)45-28-26-36(30-52(45)53)35-25-27-43-46(29-35)50-32-47(39-22-11-15-33-13-3-5-17-37(33)39)41-19-7-8-20-42(41)49(50)31-48(43)40-23-12-16-34-14-4-6-18-38(34)40/h3-32H,1-2H3
InChIKeyYZLKAWIBHPXJQB-UHFFFAOYSA-N
MW672.87 g/mol
LogP14.76
Rot. Bonds3

About 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene

3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene (PubChem CID 58511736) 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-1-ylchrysene.

Molecular Properties

Compound Name3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene
PubChem CID58511736
Molecular FormulaC53H36
Molecular Weight672.87 g/mol
Exact Mass672.28
IUPAC Name3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5cccc6ccccc56)cc5c6ccccc6c(-c6cccc7ccccc67)cc5c4c3)cc21
InChIInChI=1S/C53H36/c1-53(2)51-24-10-9-21-44(51)45-28-26-36(30-52(45)53)35-25-27-43-46(29-35)50-32-47(39-22-11-15-33-13-3-5-17-37(33)39)41-19-7-8-20-42(41)49(50)31-48(43)40-23-12-16-34-14-4-6-18-38(34)40/h3-32H,1-2H3
InChIKeyYZLKAWIBHPXJQB-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-2-yl)-2-naphthalen-1-ylchrysene
CID 58511709
6-[5-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]chrysene
CID 58569105
2-(9,9-dimethylfluoren-2-yl)-7-[7-[9,9-dimethyl-7-(2-naphthalen-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58881021
3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene
CID 140942184
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
CID 58511730
3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
CID 123737415
3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 58454251
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-(2-naphthalen-1-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175514
2-[9,9-dimethyl-7-(4-naphthalen-1-ylphenyl)fluoren-2-yl]-9,9-dimethyl-7-[4-(4-naphthalen-1-ylphenyl)phenyl]fluorene
CID 123969680
2-[7-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]triphenylene
CID 58569633
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175465

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene?
The IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene (CID 58511736) is 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene.
What is the SMILES notation for 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene?
The canonical SMILES for 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5cccc6ccccc56)cc5c6ccccc6c(-c6cccc7ccccc67)cc5c4c3)cc21.
What is the InChIKey of 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene?
The InChIKey is YZLKAWIBHPXJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36/c1-53(2)51-24-10-9-21-44(51)45-28-26-36(30-52(45)53)35-25-27-43-46(29-35)50-32-47(39-22-11-15-33-13-3-5-17-37(33)39)41-19-7-8-20-42(41)49(50)31-48(43)40-23-12-16-34-14-4-6-18-38(34)40/h3-32H,1-2H3.
What are the key properties of 3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene?
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-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-1-ylchrysene is sourced from PubChem (CID 58511736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).