1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene

C122H104Br4N8+6 — CID 161365246

IUPAC1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene
SMILESBrCc1ccc(CBr)cc1.BrCc1ccc(C[n+]2ccc(-c3ccc(-c4cc[n+](Cc5ccc(CBr)cc5)cc4)cc3)cc2)cc1.CC.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1.c1cc2ccc1C[n+]1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)C2.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C48H40N4.C32H28Br2N2.C16H12N2.C16H10.C8H8Br2.C2H6/c1-2-38-4-3-37(1)33-49-25-17-45(18-26-49)41-9-11-43(12-10-41)47-21-29-51(30-22-47)35-39-5-7-40(8-6-39)36-52-31-23-48(24-32-52)44-15-13-42(14-16-44)46-19-27-50(34-38)28-20-46;33-21-25-1-5-27(6-2-25)23-35-17-13-31(14-18-35)29-9-11-30(12-10-29)32-15-19-36(20-16-32)24-28-7-3-26(22-34)4-8-28;1-2-14(16-7-11-18-12-8-16)4-3-13(1)15-5-9-17-10-6-15;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;9-5-7-1-2-8(6-10)4-3-7;1-2/h1-32H,33-36H2;1-20H,21-24H2;1-12H;1-10H;1-4H,5-6H2;1-2H3/q+4;+2;;;;
InChIKeyVPSNETXWFHWSCA-UHFFFAOYSA-N
MW2001.85 g/mol
LogP28.39
Rot. Bonds12

About 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene

1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene (PubChem CID 161365246) has the molecular formula C122H104Br4N8+6 and a molecular weight of 2001.85 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene.

Molecular Properties

Compound Name1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene
PubChem CID161365246
Molecular FormulaC122H104Br4N8+6
Molecular Weight2001.85 g/mol
Exact Mass1996.51
IUPAC Name1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene
SMILESBrCc1ccc(CBr)cc1.BrCc1ccc(C[n+]2ccc(-c3ccc(-c4cc[n+](Cc5ccc(CBr)cc5)cc4)cc3)cc2)cc1.CC.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1.c1cc2ccc1C[n+]1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)C2.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C48H40N4.C32H28Br2N2.C16H12N2.C16H10.C8H8Br2.C2H6/c1-2-38-4-3-37(1)33-49-25-17-45(18-26-49)41-9-11-43(12-10-41)47-21-29-51(30-22-47)35-39-5-7-40(8-6-39)36-52-31-23-48(24-32-52)44-15-13-42(14-16-44)46-19-27-50(34-38)28-20-46;33-21-25-1-5-27(6-2-25)23-35-17-13-31(14-18-35)29-9-11-30(12-10-29)32-15-19-36(20-16-32)24-28-7-3-26(22-34)4-8-28;1-2-14(16-7-11-18-12-8-16)4-3-13(1)15-5-9-17-10-6-15;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;9-5-7-1-2-8(6-10)4-3-7;1-2/h1-32H,33-36H2;1-20H,21-24H2;1-12H;1-10H;1-4H,5-6H2;1-2H3/q+4;+2;;;;
InChIKeyVPSNETXWFHWSCA-UHFFFAOYSA-N
XLogP28.39
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002001.85
LogP ≤ 528.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene?
The IUPAC name of 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene (CID 161365246) is 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene.
What is the SMILES notation for 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene?
The canonical SMILES for 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene is BrCc1ccc(CBr)cc1.BrCc1ccc(C[n+]2ccc(-c3ccc(-c4cc[n+](Cc5ccc(CBr)cc5)cc4)cc3)cc2)cc1.CC.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1.c1cc2ccc1C[n+]1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)C2.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene?
The InChIKey is VPSNETXWFHWSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N4.C32H28Br2N2.C16H12N2.C16H10.C8H8Br2.C2H6/c1-2-38-4-3-37(1)33-49-25-17-45(18-26-49)41-9-11-43(12-10-41)47-21-29-51(30-22-47)35-39-5-7-40(8-6-39)36-52-31-23-48(24-32-52)44-15-13-42(14-16-44)46-19-27-50(34-38)28-20-46;33-21-25-1-5-27(6-2-25)23-35-17-13-31(14-18-35)29-9-11-30(12-10-29)32-15-19-36(20-16-32)24-28-7-3-26(22-34)4-8-28;1-2-14(16-7-11-18-12-8-16)4-3-13(1)15-5-9-17-10-6-15;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;9-5-7-1-2-8(6-10)4-3-7;1-2/h1-32H,33-36H2;1-20H,21-24H2;1-12H;1-10H;1-4H,5-6H2;1-2H3/q+4;+2;;;;.
What are the key properties of 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene?
1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene has a molecular weight of 2001.85 g/mol, XLogP of 28.39, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene is sourced from PubChem (CID 161365246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).