10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene

C46H34 — CID 169035287

IUPAC10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5ccc6c(c5)-c5cc7c(cc5C6(C)C)C(C)(C)c5ccccc5-7)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C46H34/c1-45(2)39-13-9-8-12-33(39)37-25-38-36-24-30(18-23-40(36)46(3,4)42(38)26-41(37)45)32-20-15-29-16-21-34-31(27-10-6-5-7-11-27)19-14-28-17-22-35(32)44(29)43(28)34/h5-26H,1-4H3/i5D,6D,7D,10D,11D
InChIKeyWBEFOGCYNRWTCC-HCNOYMLYSA-N
MW591.81 g/mol
LogP12.53
Rot. Bonds2

About 10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene

10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene (PubChem CID 169035287) has the molecular formula C46H34 and a molecular weight of 591.81 g/mol. Its IUPAC name is 10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene.

Molecular Properties

Compound Name10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene
PubChem CID169035287
Molecular FormulaC46H34
Molecular Weight591.81 g/mol
Exact Mass591.30
IUPAC Name10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5ccc6c(c5)-c5cc7c(cc5C6(C)C)C(C)(C)c5ccccc5-7)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C46H34/c1-45(2)39-13-9-8-12-33(39)37-25-38-36-24-30(18-23-40(36)46(3,4)42(38)26-41(37)45)32-20-15-29-16-21-34-31(27-10-6-5-7-11-27)19-14-28-17-22-35(32)44(29)43(28)34/h5-26H,1-4H3/i5D,6D,7D,10D,11D
InChIKeyWBEFOGCYNRWTCC-HCNOYMLYSA-N
XLogP12.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.81
LogP ≤ 512.53
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-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 156675158
6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran
CID 170657945
1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658075
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
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
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
CID 59390153
7,7,12,12-tetramethyl-10-[6-(7,7,12,12-tetramethylindeno[1,2-c]fluoren-10-yl)pyren-1-yl]indeno[1,2-c]fluorene
CID 156675148
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
9-(9,9-dimethylfluoren-3-yl)-10-phenylanthracene;9-(2,3,4,5,6-pentadeuteriophenyl)-10-phenanthren-9-ylanthracene;1-(10-phenylanthracen-9-yl)pyrene
CID 163426838
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene
CID 123383419

Frequently Asked Questions

What is the IUPAC name of 10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene?
The IUPAC name of 10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene (CID 169035287) is 10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene.
What is the SMILES notation for 10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene?
The canonical SMILES for 10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene is [2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5ccc6c(c5)-c5cc7c(cc5C6(C)C)C(C)(C)c5ccccc5-7)ccc5ccc2c3c54)c([2H])c1[2H].
What is the InChIKey of 10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene?
The InChIKey is WBEFOGCYNRWTCC-HCNOYMLYSA-N. The full InChI is InChI=1S/C46H34/c1-45(2)39-13-9-8-12-33(39)37-25-38-36-24-30(18-23-40(36)46(3,4)42(38)26-41(37)45)32-20-15-29-16-21-34-31(27-10-6-5-7-11-27)19-14-28-17-22-35(32)44(29)43(28)34/h5-26H,1-4H3/i5D,6D,7D,10D,11D.
What are the key properties of 10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene?
10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene has a molecular weight of 591.81 g/mol, XLogP of 12.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene is sourced from PubChem (CID 169035287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).