6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene

C56H40 — CID 59390161

IUPAC6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc4ccc5c(-c6ccc(-c7cccc8ccccc78)cc6)ccc6ccc2c4c65)cc1C3(C)C
InChIInChI=1S/C56H40/c1-55(2)49-15-8-7-13-43(49)47-31-52-48(32-51(47)55)44-27-24-38(30-50(44)56(52,3)4)42-26-21-37-22-28-45-41(25-20-36-23-29-46(42)54(37)53(36)45)35-18-16-34(17-19-35)40-14-9-11-33-10-5-6-12-39(33)40/h5-32H,1-4H3
InChIKeyDQFPRISVCWBMPA-UHFFFAOYSA-N
MW712.94 g/mol
LogP15.35
Rot. Bonds3

About 6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene

6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene (PubChem CID 59390161) has the molecular formula C56H40 and a molecular weight of 712.94 g/mol. Its IUPAC name is 6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene.

Molecular Properties

Compound Name6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
PubChem CID59390161
Molecular FormulaC56H40
Molecular Weight712.94 g/mol
Exact Mass712.31
IUPAC Name6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc4ccc5c(-c6ccc(-c7cccc8ccccc78)cc6)ccc6ccc2c4c65)cc1C3(C)C
InChIInChI=1S/C56H40/c1-55(2)49-15-8-7-13-43(49)47-31-52-48(32-51(47)55)44-27-24-38(30-50(44)56(52,3)4)42-26-21-37-22-28-45-41(25-20-36-23-29-46(42)54(37)53(36)45)35-18-16-34(17-19-35)40-14-9-11-33-10-5-6-12-39(33)40/h5-32H,1-4H3
InChIKeyDQFPRISVCWBMPA-UHFFFAOYSA-N
XLogP15.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 515.35
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-[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
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
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
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
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
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
9,9,21,21-tetramethyl-6-naphthalen-1-ylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 171743014
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
3-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]fluoranthene
CID 58569433

Frequently Asked Questions

What is the IUPAC name of 6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene?
The IUPAC name of 6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene (CID 59390161) is 6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene.
What is the SMILES notation for 6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene?
The canonical SMILES for 6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene is CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc4ccc5c(-c6ccc(-c7cccc8ccccc78)cc6)ccc6ccc2c4c65)cc1C3(C)C.
What is the InChIKey of 6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene?
The InChIKey is DQFPRISVCWBMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40/c1-55(2)49-15-8-7-13-43(49)47-31-52-48(32-51(47)55)44-27-24-38(30-50(44)56(52,3)4)42-26-21-37-22-28-45-41(25-20-36-23-29-46(42)54(37)53(36)45)35-18-16-34(17-19-35)40-14-9-11-33-10-5-6-12-39(33)40/h5-32H,1-4H3.
What are the key properties of 6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene?
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene has a molecular weight of 712.94 g/mol, XLogP of 15.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene is sourced from PubChem (CID 59390161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).