1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene

C144H114Br4N8+6 — CID 162240294

About 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene

1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene (PubChem CID 162240294) has the molecular formula C144H114Br4N8+6 and a molecular weight of 2276.17 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene.

Molecular Properties

• Compound Name: 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene
• PubChem CID: 162240294
• Molecular Formula: C144H114Br4N8+6
• Molecular Weight: 2276.17 g/mol
• Exact Mass: 2270.59
• IUPAC Name: 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene
• SMILES: BrCc1ccc(CBr)cc1.BrCc1ccc(C[n+]2ccc(-c3ccc(-c4ccc(-c5cc[n+](Cc6ccc(CBr)cc6)cc5)cc4)cc3)cc2)cc1.c1cc(-c2ccc(-c3ccc(-c4ccncc4)cc3)cc2)ccn1.c1cc2ccc1C[n+]1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)C2.c1cc2ccc3cccc4ccc(c1)c2c34
• InChI: InChI=1S/C60H48N4.C38H32Br2N2.C22H16N2.C16H10.C8H8Br2/c1-2-46-4-3-45(1)41-61-33-25-57(26-34-61)53-17-9-49(10-18-53)51-13-21-55(22-14-51)59-29-37-63(38-30-59)43-47-5-7-48(8-6-47)44-64-39-31-60(32-40-64)56-23-15-52(16-24-56)50-11-19-54(20-12-50)58-27-35-62(42-46)36-28-58;39-25-29-1-5-31(6-2-29)27-41-21-17-37(18-22-41)35-13-9-33(10-14-35)34-11-15-36(16-12-34)38-19-23-42(24-20-38)28-32-7-3-30(26-40)4-8-32;1-5-19(21-9-13-23-14-10-21)6-2-17(1)18-3-7-20(8-4-18)22-11-15-24-16-12-22;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/h1-40H,41-44H2;1-24H,25-28H2;1-16H;1-10H;1-4H,5-6H2/q+4;+2
• InChIKey: ZWPMNPKMTNPQOG-UHFFFAOYSA-N
• XLogP: 34.03
• TPSA: 49.06 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2276.17
LogP ≤ 5	34.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene?

The IUPAC name of 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene (CID 162240294) is 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene.

What is the SMILES notation for 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene?

The canonical SMILES for 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene is BrCc1ccc(CBr)cc1.BrCc1ccc(C[n+]2ccc(-c3ccc(-c4ccc(-c5cc[n+](Cc6ccc(CBr)cc6)cc5)cc4)cc3)cc2)cc1.c1cc(-c2ccc(-c3ccc(-c4ccncc4)cc3)cc2)ccn1.c1cc2ccc1C[n+]1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1ccc(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-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene?

The InChIKey is ZWPMNPKMTNPQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N4.C38H32Br2N2.C22H16N2.C16H10.C8H8Br2/c1-2-46-4-3-45(1)41-61-33-25-57(26-34-61)53-17-9-49(10-18-53)51-13-21-55(22-14-51)59-29-37-63(38-30-59)43-47-5-7-48(8-6-47)44-64-39-31-60(32-40-64)56-23-15-52(16-24-56)50-11-19-54(20-12-50)58-27-35-62(42-46)36-28-58;39-25-29-1-5-31(6-2-29)27-41-21-17-37(18-22-41)35-13-9-33(10-14-35)34-11-15-36(16-12-34)38-19-23-42(24-20-38)28-32-7-3-30(26-40)4-8-32;1-5-19(21-9-13-23-14-10-21)6-2-17(1)18-3-7-20(8-4-18)22-11-15-24-16-12-22;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/h1-40H,41-44H2;1-24H,25-28H2;1-16H;1-10H;1-4H,5-6H2/q+4;+2;;;.

What are the key properties of 1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene?

1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene has a molecular weight of 2276.17 g/mol, XLogP of 34.03, 14 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-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyridin-1-ium;pyrene;4-[4-(4-pyridin-4-ylphenyl)phenyl]pyridine;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene is sourced from PubChem (CID 162240294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).