1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene

C59H40 — CID 59217234

IUPAC1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene
SMILESCC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21
InChIInChI=1S/C59H40/c1-59(2)55-35-45(44-21-18-38-12-6-7-13-42(38)30-44)24-27-52(55)53-28-25-46(36-56(53)59)50-33-48(37-10-4-3-5-11-37)32-49(34-50)43-16-9-17-47(31-43)51-26-22-41-20-19-39-14-8-15-40-23-29-54(51)58(41)57(39)40/h3-36H,1-2H3
InChIKeyNLXIYKCGSMFIIZ-UHFFFAOYSA-N
MW748.97 g/mol
LogP16.38
Rot. Bonds5

About 1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene

1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene (PubChem CID 59217234) has the molecular formula C59H40 and a molecular weight of 748.97 g/mol. Its IUPAC name is 1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene.

Molecular Properties

Compound Name1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene
PubChem CID59217234
Molecular FormulaC59H40
Molecular Weight748.97 g/mol
Exact Mass748.31
IUPAC Name1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene
SMILESCC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21
InChIInChI=1S/C59H40/c1-59(2)55-35-45(44-21-18-38-12-6-7-13-42(38)30-44)24-27-52(55)53-28-25-46(36-56(53)59)50-33-48(37-10-4-3-5-11-37)32-49(34-50)43-16-9-17-47(31-43)51-26-22-41-20-19-39-14-8-15-40-23-29-54(51)58(41)57(39)40/h3-36H,1-2H3
InChIKeyNLXIYKCGSMFIIZ-UHFFFAOYSA-N
XLogP16.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.97
LogP ≤ 516.38
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-[3-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(3-pyren-1-ylphenyl)pyrene
CID 158441814
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
1-[3-[9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluoren-2-yl]phenyl]pyrene;1-[9,9-dimethyl-7-(3-naphthalen-2-yl-5-phenylphenyl)fluoren-2-yl]pyrene;1-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]pyrene;1-[7-(3,5-diphenylphenyl)-9,9-dimethylfluoren-2-yl]pyrene;1-(4-naphthalen-2-ylnaphthalen-1-yl)pyrene;1-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]pyrene;1-(4-naphthalen-1-ylphenyl)pyrene;1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 160669115
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018
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
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
2-[9,9-dimethyl-7-(6-naphthalen-2-ylnaphthalen-2-yl)fluoren-2-yl]-9,9-dimethyl-7-(3-phenylphenyl)fluorene
CID 123207992
9,9-dimethyl-2-naphthalen-2-yl-7-[3-(4-phenylphenyl)phenyl]fluorene
CID 59217136
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-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
CID 59390153
2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene
CID 123253774

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene?
The IUPAC name of 1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene (CID 59217234) is 1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene.
What is the SMILES notation for 1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene?
The canonical SMILES for 1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene is CC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21.
What is the InChIKey of 1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene?
The InChIKey is NLXIYKCGSMFIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40/c1-59(2)55-35-45(44-21-18-38-12-6-7-13-42(38)30-44)24-27-52(55)53-28-25-46(36-56(53)59)50-33-48(37-10-4-3-5-11-37)32-49(34-50)43-16-9-17-47(31-43)51-26-22-41-20-19-39-14-8-15-40-23-29-54(51)58(41)57(39)40/h3-36H,1-2H3.
What are the key properties of 1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene?
1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene has a molecular weight of 748.97 g/mol, XLogP of 16.38, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene is sourced from PubChem (CID 59217234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).