4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene

C112H76F6N2 — CID 160585927

IUPAC4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene
SMILESCC(C)(C)c1ccc2c(-c3ccc4c5c6c(ccc35)CC=CC6=CC4)c3ccccc3c(-c3cc4cccc5ccc6cccc3c6c54)c2c1.Cc1ccc2c(-c3cc4ccccc4cn3)c3ccccc3c(-c3cc4ccccc4cn3)c2c1.Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)c3ccccc3c(-c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C50H36.C33H22N2.C29H18F6/c1-50(2,3)35-23-26-41-43(28-35)49(42-27-34-13-7-11-30-17-19-32-12-8-16-38(42)46(32)45(30)34)37-15-5-4-14-36(37)48(41)40-25-22-33-20-18-29-9-6-10-31-21-24-39(40)47(33)44(29)31;1-21-14-15-28-29(16-21)33(31-18-23-9-3-5-11-25(23)20-35-31)27-13-7-6-12-26(27)32(28)30-17-22-8-2-4-10-24(22)19-34-30;1-17-6-15-24-25(16-17)27(19-9-13-21(14-10-19)29(33,34)35)23-5-3-2-4-22(23)26(24)18-7-11-20(12-8-18)28(30,31)32/h4-9,11-19,21-28H,10,20H2,1-3H3;2-20H,1H3;2-16H,1H3
InChIKeyRCJROORJMGEAMJ-UHFFFAOYSA-N
MW1563.84 g/mol
LogP32.13
Rot. Bonds6

About 4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene

4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene (PubChem CID 160585927) has the molecular formula C112H76F6N2 and a molecular weight of 1563.84 g/mol. Its IUPAC name is 4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene.

Molecular Properties

Compound Name4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene
PubChem CID160585927
Molecular FormulaC112H76F6N2
Molecular Weight1563.84 g/mol
Exact Mass1562.59
IUPAC Name4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene
SMILESCC(C)(C)c1ccc2c(-c3ccc4c5c6c(ccc35)CC=CC6=CC4)c3ccccc3c(-c3cc4cccc5ccc6cccc3c6c54)c2c1.Cc1ccc2c(-c3cc4ccccc4cn3)c3ccccc3c(-c3cc4ccccc4cn3)c2c1.Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)c3ccccc3c(-c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C50H36.C33H22N2.C29H18F6/c1-50(2,3)35-23-26-41-43(28-35)49(42-27-34-13-7-11-30-17-19-32-12-8-16-38(42)46(32)45(30)34)37-15-5-4-14-36(37)48(41)40-25-22-33-20-18-29-9-6-10-31-21-24-39(40)47(33)44(29)31;1-21-14-15-28-29(16-21)33(31-18-23-9-3-5-11-25(23)20-35-31)27-13-7-6-12-26(27)32(28)30-17-22-8-2-4-10-24(22)19-34-30;1-17-6-15-24-25(16-17)27(19-9-13-21(14-10-19)29(33,34)35)23-5-3-2-4-22(23)26(24)18-7-11-20(12-8-18)28(30,31)32/h4-9,11-19,21-28H,10,20H2,1-3H3;2-20H,1H3;2-16H,1H3
InChIKeyRCJROORJMGEAMJ-UHFFFAOYSA-N
XLogP32.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001563.84
LogP ≤ 532.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
CID 11158640
2-[5-[2,4,5-Tris(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tetrabromide
CID 44159419
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
(3R,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 155326419
(anthracen-9-yl)-N,N-bis((pyridin-2-yl)methyl)methanamine
CID 10079224
Isoquinoline, reaction products with 1-(chloromethyl)naphthalene and quinoline
CID 173140
1-(4-Biphenylyl)isoquinoline
CID 4246476
Naphtho[2,1-b]quinolizin-12-ium
CID 3613582
(1R)-2-methyl-2,9-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8,10,12,14,16-heptaene
CID 9992778
1-[[6-[(4-Aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine
CID 10255017
(1R)-2-methyl-2,10-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11,13,15-heptaene
CID 10355252

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene?
The IUPAC name of 4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene (CID 160585927) is 4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene.
What is the SMILES notation for 4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene?
The canonical SMILES for 4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene is CC(C)(C)c1ccc2c(-c3ccc4c5c6c(ccc35)CC=CC6=CC4)c3ccccc3c(-c3cc4cccc5ccc6cccc3c6c54)c2c1.Cc1ccc2c(-c3cc4ccccc4cn3)c3ccccc3c(-c3cc4ccccc4cn3)c2c1.Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)c3ccccc3c(-c3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of 4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene?
The InChIKey is RCJROORJMGEAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36.C33H22N2.C29H18F6/c1-50(2,3)35-23-26-41-43(28-35)49(42-27-34-13-7-11-30-17-19-32-12-8-16-38(42)46(32)45(30)34)37-15-5-4-14-36(37)48(41)40-25-22-33-20-18-29-9-6-10-31-21-24-39(40)47(33)44(29)31;1-21-14-15-28-29(16-21)33(31-18-23-9-3-5-11-25(23)20-35-31)27-13-7-6-12-26(27)32(28)30-17-22-8-2-4-10-24(22)19-34-30;1-17-6-15-24-25(16-17)27(19-9-13-21(14-10-19)29(33,34)35)23-5-3-2-4-22(23)26(24)18-7-11-20(12-8-18)28(30,31)32/h4-9,11-19,21-28H,10,20H2,1-3H3;2-20H,1H3;2-16H,1H3.
What are the key properties of 4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene?
4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene has a molecular weight of 1563.84 g/mol, XLogP of 32.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-10-(4,8-dihydropyren-1-yl)anthracen-9-yl]pyrene;3-(10-isoquinolin-3-yl-2-methylanthracen-9-yl)isoquinoline;2-methyl-9,10-bis[4-(trifluoromethyl)phenyl]anthracene is sourced from PubChem (CID 160585927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).