7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene

C67H60 — CID 91537344

IUPAC7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene
SMILESCC1(C)C2=C(C=CC(c3ccc4ccc5cc(C6C7CC8CC(C7)CC6C8)cc6ccc3c4c56)C2)c2ccc(-c3ccc4ccc5cc(C6C7CC8CC(C7)CC6C8)cc6ccc3c4c56)cc21
InChIInChI=1S/C67H60/c1-67(2)59-33-41(53-13-7-39-3-5-43-29-51(31-45-11-17-57(53)65(39)63(43)45)61-47-21-35-19-36(23-47)24-48(61)22-35)9-15-55(59)56-16-10-42(34-60(56)67)54-14-8-40-4-6-44-30-52(32-46-12-18-58(54)66(40)64(44)46)62-49-25-37-20-38(27-49)28-50(62)26-37/h3-18,29-33,35-38,42,47-50,61-62H,19-28,34H2,1-2H3
InChIKeyBGWUDGDRTQAKKF-UHFFFAOYSA-N
MW865.22 g/mol
LogP18.02
Rot. Bonds4

About 7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene

7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene (PubChem CID 91537344) has the molecular formula C67H60 and a molecular weight of 865.22 g/mol. Its IUPAC name is 7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene.

Molecular Properties

Compound Name7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene
PubChem CID91537344
Molecular FormulaC67H60
Molecular Weight865.22 g/mol
Exact Mass864.47
IUPAC Name7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene
SMILESCC1(C)C2=C(C=CC(c3ccc4ccc5cc(C6C7CC8CC(C7)CC6C8)cc6ccc3c4c56)C2)c2ccc(-c3ccc4ccc5cc(C6C7CC8CC(C7)CC6C8)cc6ccc3c4c56)cc21
InChIInChI=1S/C67H60/c1-67(2)59-33-41(53-13-7-39-3-5-43-29-51(31-45-11-17-57(53)65(39)63(43)45)61-47-21-35-19-36(23-47)24-48(61)22-35)9-15-55(59)56-16-10-42(34-60(56)67)54-14-8-40-4-6-44-30-52(32-46-12-18-58(54)66(40)64(44)46)62-49-25-37-20-38(27-49)28-50(62)26-37/h3-18,29-33,35-38,42,47-50,61-62H,19-28,34H2,1-2H3
InChIKeyBGWUDGDRTQAKKF-UHFFFAOYSA-N
XLogP18.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.22
LogP ≤ 518.02
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-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene
CID 143159150
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018
1-[7-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)-9H-fluoren-2-yl]pyrene
CID 143594233
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
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
3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole
CID 137420875
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
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
7-tert-butyl-1-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene;7-tert-butyl-1-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]pyrene;1-[7-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7-methylpyrene
CID 158674016
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
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146

Frequently Asked Questions

What is the IUPAC name of 7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene?
The IUPAC name of 7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene (CID 91537344) is 7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene.
What is the SMILES notation for 7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene?
The canonical SMILES for 7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene is CC1(C)C2=C(C=CC(c3ccc4ccc5cc(C6C7CC8CC(C7)CC6C8)cc6ccc3c4c56)C2)c2ccc(-c3ccc4ccc5cc(C6C7CC8CC(C7)CC6C8)cc6ccc3c4c56)cc21.
What is the InChIKey of 7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene?
The InChIKey is BGWUDGDRTQAKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H60/c1-67(2)59-33-41(53-13-7-39-3-5-43-29-51(31-45-11-17-57(53)65(39)63(43)45)61-47-21-35-19-36(23-47)24-48(61)22-35)9-15-55(59)56-16-10-42(34-60(56)67)54-14-8-40-4-6-44-30-52(32-46-12-18-58(54)66(40)64(44)46)62-49-25-37-20-38(27-49)28-50(62)26-37/h3-18,29-33,35-38,42,47-50,61-62H,19-28,34H2,1-2H3.
What are the key properties of 7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene?
7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene has a molecular weight of 865.22 g/mol, XLogP of 18.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-adamantyl)-1-[7-[7-(2-adamantyl)pyren-1-yl]-9,9-dimethyl-1,2-dihydrofluoren-2-yl]pyrene is sourced from PubChem (CID 91537344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).