1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene

C81H76 — CID 143920737

IUPAC1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene
SMILESCC.CC.CC(C)(C)c1ccc(-c2ccc3ccc4c(-c5ccc(-c6ccc(-c7cccc8c7Cc7ccccc7-8)cc6)cc5)ccc5ccc2c3c54)cc1.CC/C(=C\C=C(C)C)c1ccc2ccc3c(CC)ccc4ccc1c2c43
InChIInChI=1S/C51H38.C26H26.2C2H6/c1-51(2,3)40-25-19-36(20-26-40)44-28-22-38-23-29-46-43(27-21-37-24-30-47(44)50(38)49(37)46)35-17-13-33(14-18-35)32-11-15-34(16-12-32)41-9-6-10-45-42-8-5-4-7-39(42)31-48(41)45;1-5-18(8-7-17(3)4)22-14-11-21-12-15-23-19(6-2)9-10-20-13-16-24(22)26(21)25(20)23;2*1-2/h4-30H,31H2,1-3H3;7-16H,5-6H2,1-4H3;2*1-2H3/b;18-8+;;
InChIKeyQKOKKZLGJCHEMD-HTQUPFBDSA-N
MW1049.50 g/mol
LogP24.08
Rot. Bonds8

About 1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene

1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene (PubChem CID 143920737) has the molecular formula C81H76 and a molecular weight of 1049.50 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene
PubChem CID143920737
Molecular FormulaC81H76
Molecular Weight1049.50 g/mol
Exact Mass1048.59
IUPAC Name1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene
SMILESCC.CC.CC(C)(C)c1ccc(-c2ccc3ccc4c(-c5ccc(-c6ccc(-c7cccc8c7Cc7ccccc7-8)cc6)cc5)ccc5ccc2c3c54)cc1.CC/C(=C\C=C(C)C)c1ccc2ccc3c(CC)ccc4ccc1c2c43
InChIInChI=1S/C51H38.C26H26.2C2H6/c1-51(2,3)40-25-19-36(20-26-40)44-28-22-38-23-29-46-43(27-21-37-24-30-47(44)50(38)49(37)46)35-17-13-33(14-18-35)32-11-15-34(16-12-32)41-9-6-10-45-42-8-5-4-7-39(42)31-48(41)45;1-5-18(8-7-17(3)4)22-14-11-21-12-15-23-19(6-2)9-10-20-13-16-24(22)26(21)25(20)23;2*1-2/h4-30H,31H2,1-3H3;7-16H,5-6H2,1-4H3;2*1-2H3/b;18-8+;;
InChIKeyQKOKKZLGJCHEMD-HTQUPFBDSA-N
XLogP24.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.50
LogP ≤ 524.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate
CID 143424103
N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline
CID 143424170
1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane
CID 157132043
1-(9,9-dimethylfluoren-2-yl)-6-[4-(9H-fluoren-1-yl)phenyl]pyrene
CID 143920877
19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 123937708
N-[4-(9H-fluoren-1-yl)phenyl]-4-[4-(N-[4-(9H-fluoren-1-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 157272103
2-(1-ethyl-9H-fluoren-2-yl)acetic acid
CID 158650084
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
(2-hydroxyphenyl)-[6-(2-phenylphenyl)pyren-1-yl]methanone;(2-hydroxyphenyl)-[6-(4-phenylphenyl)pyren-1-yl]methanone;(2-hydroxyphenyl)-(8-phenylpyren-1-yl)methanone
CID 161318732
4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 6455107
1-tert-butyl-2-phenyl-9H-fluorene
CID 172750922
1,2-diphenyl-9H-fluorene;propanoic acid
CID 174827621

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene?
The IUPAC name of 1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene (CID 143920737) is 1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene.
What is the SMILES notation for 1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene?
The canonical SMILES for 1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene is CC.CC.CC(C)(C)c1ccc(-c2ccc3ccc4c(-c5ccc(-c6ccc(-c7cccc8c7Cc7ccccc7-8)cc6)cc5)ccc5ccc2c3c54)cc1.CC/C(=C\C=C(C)C)c1ccc2ccc3c(CC)ccc4ccc1c2c43.
What is the InChIKey of 1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene?
The InChIKey is QKOKKZLGJCHEMD-HTQUPFBDSA-N. The full InChI is InChI=1S/C51H38.C26H26.2C2H6/c1-51(2,3)40-25-19-36(20-26-40)44-28-22-38-23-29-46-43(27-21-37-24-30-47(44)50(38)49(37)46)35-17-13-33(14-18-35)32-11-15-34(16-12-32)41-9-6-10-45-42-8-5-4-7-39(42)31-48(41)45;1-5-18(8-7-17(3)4)22-14-11-21-12-15-23-19(6-2)9-10-20-13-16-24(22)26(21)25(20)23;2*1-2/h4-30H,31H2,1-3H3;7-16H,5-6H2,1-4H3;2*1-2H3/b;18-8+;;.
What are the key properties of 1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene?
1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene has a molecular weight of 1049.50 g/mol, XLogP of 24.08, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene is sourced from PubChem (CID 143920737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).