acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide

C87H101Br3F12N2O12 — CID 157408201

IUPACacetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide
SMILESC.CC#N.CCCC[N+]1(CCCC)Cc2c(-c3cc(F)c(F)c(F)c3)c(OCC)c(OCC)c(OCC)c2-c2c(c(-c3cc(F)c(F)c(F)c3)c(OCC)c(OCC)c2OCC)C1.CCOc1c(OCC)c(-c2cc(F)c(F)c(F)c2)c(CBr)c(-c2c(CBr)c(-c3cc(F)c(F)c(F)c3)c(OCC)c(OCC)c2OCC)c1OCC.[Br-]
InChIInChI=1S/C46H56F6NO6.C38H38Br2F6O6.C2H3N.CH4.BrH/c1-9-17-19-53(20-18-10-2)25-29-35(27-21-31(47)39(51)32(48)22-27)41(54-11-3)45(58-15-7)43(56-13-5)37(29)38-30(26-53)36(28-23-33(49)40(52)34(50)24-28)42(55-12-4)46(59-16-8)44(38)57-14-6;1-7-47-33-27(19-13-23(41)31(45)24(42)14-19)21(17-39)29(35(49-9-3)37(33)51-11-5)30-22(18-40)28(20-15-25(43)32(46)26(44)16-20)34(48-8-2)38(52-12-6)36(30)50-10-4;1-2-3;;/h21-24H,9-20,25-26H2,1-8H3;13-16H,7-12,17-18H2,1-6H3;1H3;1H4;1H/q+1;;;;/p-1
InChIKeyQBTYSDFLMKGQCR-UHFFFAOYSA-M
MW1834.45 g/mol
LogP22.22
Rot. Bonds37

About acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide

acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide (PubChem CID 157408201) has the molecular formula C87H101Br3F12N2O12 and a molecular weight of 1834.45 g/mol. Its IUPAC name is acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide.

Molecular Properties

Compound Nameacetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide
PubChem CID157408201
Molecular FormulaC87H101Br3F12N2O12
Molecular Weight1834.45 g/mol
Exact Mass1830.47
IUPAC Nameacetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide
SMILESC.CC#N.CCCC[N+]1(CCCC)Cc2c(-c3cc(F)c(F)c(F)c3)c(OCC)c(OCC)c(OCC)c2-c2c(c(-c3cc(F)c(F)c(F)c3)c(OCC)c(OCC)c2OCC)C1.CCOc1c(OCC)c(-c2cc(F)c(F)c(F)c2)c(CBr)c(-c2c(CBr)c(-c3cc(F)c(F)c(F)c3)c(OCC)c(OCC)c2OCC)c1OCC.[Br-]
InChIInChI=1S/C46H56F6NO6.C38H38Br2F6O6.C2H3N.CH4.BrH/c1-9-17-19-53(20-18-10-2)25-29-35(27-21-31(47)39(51)32(48)22-27)41(54-11-3)45(58-15-7)43(56-13-5)37(29)38-30(26-53)36(28-23-33(49)40(52)34(50)24-28)42(55-12-4)46(59-16-8)44(38)57-14-6;1-7-47-33-27(19-13-23(41)31(45)24(42)14-19)21(17-39)29(35(49-9-3)37(33)51-11-5)30-22(18-40)28(20-15-25(43)32(46)26(44)16-20)34(48-8-2)38(52-12-6)36(30)50-10-4;1-2-3;;/h21-24H,9-20,25-26H2,1-8H3;13-16H,7-12,17-18H2,1-6H3;1H3;1H4;1H/q+1;;;;/p-1
InChIKeyQBTYSDFLMKGQCR-UHFFFAOYSA-M
XLogP22.22
TPSA134.55 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.45
LogP ≤ 522.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide with MolForge

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Related Compounds

1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium
CID 15982995
2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene
CID 122361199
1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-tris(phenylmethoxy)-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(3,4,5-trifluorophenyl)benzene;[2-[2-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(3,4,5-trifluorophenyl)phenyl]methanol;tribromophosphane
CID 158328754
3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene
CID 164741411
1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene
CID 143301613
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
2-(bromomethyl)-5-(3,5-difluoro-4-methoxyphenyl)-1,3-difluorobenzene
CID 12994966
3-butoxy-1,2,4,5-tetrafluorobenzene
CID 22416140
1-methoxy-3-[3-methoxy-2,4,6-trimethyl-5-(3,4,5-trifluorophenyl)phenyl]-2,4,6-trimethyl-5-(3,4,5-trifluorophenyl)benzene
CID 89142850
3-bromo-2-ethoxy-5-fluorobenzonitrile
CID 100584557
3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene
CID 158833163
2-ethoxy-3-fluorobenzonitrile
CID 90422615

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide?
The IUPAC name of acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide (CID 157408201) is acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide.
What is the SMILES notation for acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide?
The canonical SMILES for acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide is C.CC#N.CCCC[N+]1(CCCC)Cc2c(-c3cc(F)c(F)c(F)c3)c(OCC)c(OCC)c(OCC)c2-c2c(c(-c3cc(F)c(F)c(F)c3)c(OCC)c(OCC)c2OCC)C1.CCOc1c(OCC)c(-c2cc(F)c(F)c(F)c2)c(CBr)c(-c2c(CBr)c(-c3cc(F)c(F)c(F)c3)c(OCC)c(OCC)c2OCC)c1OCC.[Br-].
What is the InChIKey of acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide?
The InChIKey is QBTYSDFLMKGQCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H56F6NO6.C38H38Br2F6O6.C2H3N.CH4.BrH/c1-9-17-19-53(20-18-10-2)25-29-35(27-21-31(47)39(51)32(48)22-27)41(54-11-3)45(58-15-7)43(56-13-5)37(29)38-30(26-53)36(28-23-33(49)40(52)34(50)24-28)42(55-12-4)46(59-16-8)44(38)57-14-6;1-7-47-33-27(19-13-23(41)31(45)24(42)14-19)21(17-39)29(35(49-9-3)37(33)51-11-5)30-22(18-40)28(20-15-25(43)32(46)26(44)16-20)34(48-8-2)38(52-12-6)36(30)50-10-4;1-2-3;;/h21-24H,9-20,25-26H2,1-8H3;13-16H,7-12,17-18H2,1-6H3;1H3;1H4;1H/q+1;;;;/p-1.
What are the key properties of acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide?
acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide has a molecular weight of 1834.45 g/mol, XLogP of 22.22, 37 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide is sourced from PubChem (CID 157408201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).