1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene

C48H16F16 — CID 123923293

IUPAC1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
SMILESFc1c(F)c(F)c(C2=c3ccccc3=C(c3cccc4c(-c5c(F)c(F)c(F)c6c5c(F)c(F)c5c(F)c7c(F)c(F)c(F)c(F)c7c(F)c56)cccc34)C3CC=CC=C23)c(F)c1F
InChIInChI=1S/C48H16F16/c49-33-28-27-26(36(52)38(54)30(28)34(50)32-31(33)41(57)44(60)45(61)42(32)58)25(35(51)43(59)37(27)53)18-14-6-11-15-16(18)12-5-13-17(15)23-19-7-1-3-9-21(19)24(22-10-4-2-8-20(22)23)29-39(55)46(62)48(64)47(63)40(29)56/h1-7,9-14,20H,8H2
InChIKeyIWNDVDZUPPMIBU-UHFFFAOYSA-N
MW896.62 g/mol
LogP13.11
Rot. Bonds3

About 1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene

1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene (PubChem CID 123923293) has the molecular formula C48H16F16 and a molecular weight of 896.62 g/mol. Its IUPAC name is 1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene.

Molecular Properties

Compound Name1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
PubChem CID123923293
Molecular FormulaC48H16F16
Molecular Weight896.62 g/mol
Exact Mass896.10
IUPAC Name1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
SMILESFc1c(F)c(F)c(C2=c3ccccc3=C(c3cccc4c(-c5c(F)c(F)c(F)c6c5c(F)c(F)c5c(F)c7c(F)c(F)c(F)c(F)c7c(F)c56)cccc34)C3CC=CC=C23)c(F)c1F
InChIInChI=1S/C48H16F16/c49-33-28-27-26(36(52)38(54)30(28)34(50)32-31(33)41(57)44(60)45(61)42(32)58)25(35(51)43(59)37(27)53)18-14-6-11-15-16(18)12-5-13-17(15)23-19-7-1-3-9-21(19)24(22-10-4-2-8-20(22)23)29-39(55)46(62)48(64)47(63)40(29)56/h1-7,9-14,20H,8H2
InChIKeyIWNDVDZUPPMIBU-UHFFFAOYSA-N
XLogP13.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.62
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline
CID 89363702
6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol
CID 163784132
4-(10-bromo-1,9a-dihydroanthracen-9-yl)dibenzofuran
CID 170227182
2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran
CID 170032189
9-methyl-2-(10-naphthalen-1-yl-4,4a-dihydroanthracen-9-yl)-9,10,10a,11-tetrahydronaphtho[2,3-b][1]benzofuran
CID 145280769
4-(9,10-dihydrophenanthren-9-yl)-1-[10-[3-ethynyl-6-methyl-2-[(Z)-prop-1-enyl]phenyl]-4,4a-dihydroanthracen-9-yl]dibenzofuran
CID 163883520
1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene
CID 121333824
ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid
CID 143742417
7-[10-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),17-octaen-18-yl)-7-naphthalen-1-yl-1,9a-dihydroanthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 163466850
21-(10-phenyl-1,9a-dihydroanthracen-9-yl)-6-(10-phenylanthracen-9-yl)-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,19,21-decaene
CID 130225737
10-bromo-1,12b-dihydrotriphenylene
CID 145063923
17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene
CID 149099582

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene?
The IUPAC name of 1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene (CID 123923293) is 1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene.
What is the SMILES notation for 1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene?
The canonical SMILES for 1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene is Fc1c(F)c(F)c(C2=c3ccccc3=C(c3cccc4c(-c5c(F)c(F)c(F)c6c5c(F)c(F)c5c(F)c7c(F)c(F)c(F)c(F)c7c(F)c56)cccc34)C3CC=CC=C23)c(F)c1F.
What is the InChIKey of 1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene?
The InChIKey is IWNDVDZUPPMIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H16F16/c49-33-28-27-26(36(52)38(54)30(28)34(50)32-31(33)41(57)44(60)45(61)42(32)58)25(35(51)43(59)37(27)53)18-14-6-11-15-16(18)12-5-13-17(15)23-19-7-1-3-9-21(19)24(22-10-4-2-8-20(22)23)29-39(55)46(62)48(64)47(63)40(29)56/h1-7,9-14,20H,8H2.
What are the key properties of 1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene?
1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene has a molecular weight of 896.62 g/mol, XLogP of 13.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene is sourced from PubChem (CID 123923293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).