1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene

C60H42 — CID 123383419

IUPAC1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc(-c6cc7ccccc7c7ccccc67)c6ccc3c4c56)cc21
InChIInChI=1S/C60H42/c1-59(2)53-19-11-9-17-43(53)45-26-23-37(32-55(45)59)40-25-21-35-22-28-48-50(38-24-27-46-44-18-10-12-20-54(44)60(3,4)56(46)33-38)34-52(49-30-29-47(40)57(35)58(48)49)51-31-36-13-5-6-14-39(36)41-15-7-8-16-42(41)51/h5-34H,1-4H3
InChIKeyFVYSQDBDKBZXJT-UHFFFAOYSA-N
MW763.00 g/mol
LogP16.50
Rot. Bonds3

About 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene

1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene (PubChem CID 123383419) has the molecular formula C60H42 and a molecular weight of 763.00 g/mol. Its IUPAC name is 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene.

Molecular Properties

Compound Name1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene
PubChem CID123383419
Molecular FormulaC60H42
Molecular Weight763.00 g/mol
Exact Mass762.33
IUPAC Name1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc(-c6cc7ccccc7c7ccccc67)c6ccc3c4c56)cc21
InChIInChI=1S/C60H42/c1-59(2)53-19-11-9-17-43(53)45-26-23-37(32-55(45)59)40-25-21-35-22-28-48-50(38-24-27-46-44-18-10-12-20-54(44)60(3,4)56(46)33-38)34-52(49-30-29-47(40)57(35)58(48)49)51-31-36-13-5-6-14-39(36)41-15-7-8-16-42(41)51/h5-34H,1-4H3
InChIKeyFVYSQDBDKBZXJT-UHFFFAOYSA-N
XLogP16.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.00
LogP ≤ 516.50
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

1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 58569114
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
CID 58569626
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
CID 59390153
9-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
CID 58883838
9-[2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 58569156
3-[5-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]fluoranthene
CID 58569600

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene?
The IUPAC name of 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene (CID 123383419) is 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene.
What is the SMILES notation for 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene?
The canonical SMILES for 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene is CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc(-c6cc7ccccc7c7ccccc67)c6ccc3c4c56)cc21.
What is the InChIKey of 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene?
The InChIKey is FVYSQDBDKBZXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42/c1-59(2)53-19-11-9-17-43(53)45-26-23-37(32-55(45)59)40-25-21-35-22-28-48-50(38-24-27-46-44-18-10-12-20-54(44)60(3,4)56(46)33-38)34-52(49-30-29-47(40)57(35)58(48)49)51-31-36-13-5-6-14-39(36)41-15-7-8-16-42(41)51/h5-34H,1-4H3.
What are the key properties of 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene?
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene has a molecular weight of 763.00 g/mol, XLogP of 16.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene is sourced from PubChem (CID 123383419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).