CID 160840265

C86H104B4F16N6 — CID 160840265

IUPAC—
SMILESCN1C(=CC=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1C(=CCCC=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.F.F.FB(F)F.FB(F)F.F[B]F.F[B]F.[F-].[F-].[F-].[F-]
InChIInChI=1S/C44H53N3.C42H49N3.2BF3.2BF2.6FH/c1-42(2)33-22-12-15-25-36(33)45(7)39(42)28-18-10-20-32(30-31-41-44(5,6)35-24-14-17-27-38(35)47(41)9)21-11-19-29-40-43(3,4)34-23-13-16-26-37(34)46(40)8;1-40(2)31-19-11-14-22-34(31)43(7)37(40)25-17-10-18-30(26-28-38-41(3,4)32-20-12-15-23-35(32)44(38)8)27-29-39-42(5,6)33-21-13-16-24-36(33)45(39)9;2*2-1(3)4;2*2-1-3;;;;;;/h12-18,21-31H,10-11,19-20H2,1-9H3;11-17,19-29H,10,18H2,1-9H3;;;;;6*1H/q2*+2;;;;;;;;;;/p-4
InChIKeyGDNAJOSUAHHBOD-UHFFFAOYSA-J
MW1569.04 g/mol
LogP10.84
Rot. Bonds16

About CID 160840265

CID 160840265 (PubChem CID 160840265) has the molecular formula C86H104B4F16N6 and a molecular weight of 1569.04 g/mol.

Molecular Properties

Compound NameCID 160840265
PubChem CID160840265
Molecular FormulaC86H104B4F16N6
Molecular Weight1569.04 g/mol
Exact Mass1568.84
IUPAC Name—
SMILESCN1C(=CC=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1C(=CCCC=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.F.F.FB(F)F.FB(F)F.F[B]F.F[B]F.[F-].[F-].[F-].[F-]
InChIInChI=1S/C44H53N3.C42H49N3.2BF3.2BF2.6FH/c1-42(2)33-22-12-15-25-36(33)45(7)39(42)28-18-10-20-32(30-31-41-44(5,6)35-24-14-17-27-38(35)47(41)9)21-11-19-29-40-43(3,4)34-23-13-16-26-37(34)46(40)8;1-40(2)31-19-11-14-22-34(31)43(7)37(40)25-17-10-18-30(26-28-38-41(3,4)32-20-12-15-23-35(32)44(38)8)27-29-39-42(5,6)33-21-13-16-24-36(33)45(39)9;2*2-1(3)4;2*2-1-3;;;;;;/h12-18,21-31H,10-11,19-20H2,1-9H3;11-17,19-29H,10,18H2,1-9H3;;;;;6*1H/q2*+2;;;;;;;;;;/p-4
InChIKeyGDNAJOSUAHHBOD-UHFFFAOYSA-J
XLogP10.84
TPSA18.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001569.04
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol
CID 57351960
2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole
CID 123315437
(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 58741766
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate
CID 71430739
[2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate
CID 45155773
(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine
CID 122534708
(2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 23637627
(2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate
CID 123134820
(2E)-2-[2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 91870467
(2Z)-2-[(2E)-2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 171138355

Frequently Asked Questions

What is the IUPAC name of CID 160840265?
The IUPAC name of CID 160840265 (CID 160840265) is not available.
What is the SMILES notation for CID 160840265?
The canonical SMILES for CID 160840265 is CN1C(=CC=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1C(=CCCC=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.F.F.FB(F)F.FB(F)F.F[B]F.F[B]F.[F-].[F-].[F-].[F-].
What is the InChIKey of CID 160840265?
The InChIKey is GDNAJOSUAHHBOD-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H53N3.C42H49N3.2BF3.2BF2.6FH/c1-42(2)33-22-12-15-25-36(33)45(7)39(42)28-18-10-20-32(30-31-41-44(5,6)35-24-14-17-27-38(35)47(41)9)21-11-19-29-40-43(3,4)34-23-13-16-26-37(34)46(40)8;1-40(2)31-19-11-14-22-34(31)43(7)37(40)25-17-10-18-30(26-28-38-41(3,4)32-20-12-15-23-35(32)44(38)8)27-29-39-42(5,6)33-21-13-16-24-36(33)45(39)9;2*2-1(3)4;2*2-1-3;;;;;;/h12-18,21-31H,10-11,19-20H2,1-9H3;11-17,19-29H,10,18H2,1-9H3;;;;;6*1H/q2*+2;;;;;;;;;;/p-4.
What are the key properties of CID 160840265?
CID 160840265 has a molecular weight of 1569.04 g/mol, XLogP of 10.84, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160840265 is sourced from PubChem (CID 160840265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).