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

C60H42 — CID 123865198

IUPAC1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc(-c6ccc7c(ccc8ccccc87)c6)c6ccc3c4c56)cc21
InChIInChI=1S/C60H42/c1-59(2)53-15-9-7-13-44(53)46-26-22-39(32-55(46)59)43-24-19-36-20-28-49-52(40-23-27-47-45-14-8-10-16-54(45)60(3,4)56(47)33-40)34-51(50-30-29-48(43)57(36)58(49)50)38-21-25-42-37(31-38)18-17-35-11-5-6-12-41(35)42/h5-34H,1-4H3
InChIKeyXGGODHKRYZMPGZ-UHFFFAOYSA-N
MW763.00 g/mol
LogP16.50
Rot. Bonds3

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

1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene (PubChem CID 123865198) 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-2-ylpyrene.

Molecular Properties

Compound Name1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
PubChem CID123865198
Molecular FormulaC60H42
Molecular Weight763.00 g/mol
Exact Mass762.33
IUPAC Name1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc(-c6ccc7c(ccc8ccccc87)c6)c6ccc3c4c56)cc21
InChIInChI=1S/C60H42/c1-59(2)53-15-9-7-13-44(53)46-26-22-39(32-55(46)59)43-24-19-36-20-28-49-52(40-23-27-47-45-14-8-10-16-54(45)60(3,4)56(47)33-40)34-51(50-30-29-48(43)57(36)58(49)50)38-21-25-42-37(31-38)18-17-35-11-5-6-12-41(35)42/h5-34H,1-4H3
InChIKeyXGGODHKRYZMPGZ-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-9-ylpyrene
CID 123383419
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
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
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
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
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
CID 159354982
6,6,12,12-tetramethyl-2-(6-naphthalen-2-yl-3,8-diphenylpyren-1-yl)indeno[1,2-b]fluorene;5,5,10,10-tetramethyl-2-[6-(3-naphthalen-2-ylphenyl)pyren-1-yl]indeno[2,1-a]indene;5,5,10,10-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[2,1-a]indene;6,6,12,12-tetramethyl-2-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene;5,5,10,10-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[2,1-a]indene
CID 160651467
9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
CID 58569626
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 123499931

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene?
The IUPAC name of 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene (CID 123865198) is 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene.
What is the SMILES notation for 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene?
The canonical SMILES for 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene is CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc(-c6ccc7c(ccc8ccccc87)c6)c6ccc3c4c56)cc21.
What is the InChIKey of 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene?
The InChIKey is XGGODHKRYZMPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42/c1-59(2)53-15-9-7-13-44(53)46-26-22-39(32-55(46)59)43-24-19-36-20-28-49-52(40-23-27-47-45-14-8-10-16-54(45)60(3,4)56(47)33-40)34-51(50-30-29-48(43)57(36)58(49)50)38-21-25-42-37(31-38)18-17-35-11-5-6-12-41(35)42/h5-34H,1-4H3.
What are the key properties of 1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene?
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-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-2-ylpyrene is sourced from PubChem (CID 123865198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).