5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene

C176H152Br8 — CID 157218177

About 5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene

5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene (PubChem CID 157218177) has the molecular formula C176H152Br8 and a molecular weight of 2906.38 g/mol. Its IUPAC name is 5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene.

Molecular Properties

• Compound Name: 5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene
• PubChem CID: 157218177
• Molecular Formula: C176H152Br8
• Molecular Weight: 2906.38 g/mol
• Exact Mass: 2896.54
• IUPAC Name: 5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene
• SMILES: Brc1cc2ccccc2c2c(-c3cc4ccccc4c4c(Br)cc5ccccc5c34)cc3ccccc3c12.CC(C)(C)c1ccc2c(c1)cc(-c1cc3cc(C(C)(C)C)ccc3c3c(Br)cc4ccccc4c13)c1c3ccccc3cc(Br)c21.CCCCCCCCCCCCC(CCCCCCCCCC)CCCc1ccc(-c2c3ccc4ccc(Br)cc4c3c(-c3ccccc3)c3c2ccc2ccc(Br)cc23)cc1.Cc1cc(C)cc(-c2ccc(-c3c4c(ccc5ccc(Br)cc54)cc4ccc5ccc(Br)cc5c34)cc2)c1
• InChI: InChI=1S/C60H72Br2.C44H36Br2.C36H20Br2.C36H24Br2/c1-3-5-7-9-11-13-14-16-18-21-26-45(25-20-17-15-12-10-8-6-4-2)27-24-28-46-31-33-50(34-32-46)57-53-41-37-47-35-39-51(61)43-55(47)59(53)58(49-29-22-19-23-30-49)60-54(57)42-38-48-36-40-52(62)44-56(48)60;1-43(2,3)29-15-17-33-27(19-29)21-35(39-31-13-9-7-11-25(31)23-37(45)41(33)39)36-22-28-20-30(44(4,5)6)16-18-34(28)42-38(46)24-26-12-8-10-14-32(26)40(36)42;37-31-19-23-11-3-5-13-25(23)33-29(17-21-9-1-7-15-27(21)35(31)33)30-18-22-10-2-8-16-28(22)36-32(38)20-24-12-4-6-14-26(24)34(30)36;1-21-15-22(2)17-29(16-21)23-3-7-26(8-4-23)36-34-27(9-5-24-11-13-30(37)19-32(24)34)18-28-10-6-25-12-14-31(38)20-33(25)35(28)36/h19,22-23,29-45H,3-18,20-21,24-28H2,1-2H3;7-24H,1-6H3;1-20H;3-20H,1-2H3
• InChIKey: ASQXBHZGQDOWNF-UHFFFAOYSA-N
• XLogP: 58.90
• TPSA: 0.00 Ų
• Rotatable Bonds: 30
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2906.38
LogP ≤ 5	58.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene?

The IUPAC name of 5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene (CID 157218177) is 5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene.

What is the SMILES notation for 5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene?

The canonical SMILES for 5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene is Brc1cc2ccccc2c2c(-c3cc4ccccc4c4c(Br)cc5ccccc5c34)cc3ccccc3c12.CC(C)(C)c1ccc2c(c1)cc(-c1cc3cc(C(C)(C)C)ccc3c3c(Br)cc4ccccc4c13)c1c3ccccc3cc(Br)c21.CCCCCCCCCCCCC(CCCCCCCCCC)CCCc1ccc(-c2c3ccc4ccc(Br)cc4c3c(-c3ccccc3)c3c2ccc2ccc(Br)cc23)cc1.Cc1cc(C)cc(-c2ccc(-c3c4c(ccc5ccc(Br)cc54)cc4ccc5ccc(Br)cc5c34)cc2)c1.

What is the InChIKey of 5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene?

The InChIKey is ASQXBHZGQDOWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72Br2.C44H36Br2.C36H20Br2.C36H24Br2/c1-3-5-7-9-11-13-14-16-18-21-26-45(25-20-17-15-12-10-8-6-4-2)27-24-28-46-31-33-50(34-32-46)57-53-41-37-47-35-39-51(61)43-55(47)59(53)58(49-29-22-19-23-30-49)60-54(57)42-38-48-36-40-52(62)44-56(48)60;1-43(2,3)29-15-17-33-27(19-29)21-35(39-31-13-9-7-11-25(31)23-37(45)41(33)39)36-22-28-20-30(44(4,5)6)16-18-34(28)42-38(46)24-26-12-8-10-14-32(26)40(36)42;37-31-19-23-11-3-5-13-25(23)33-29(17-21-9-1-7-15-27(21)35(31)33)30-18-22-10-2-8-16-28(22)36-32(38)20-24-12-4-6-14-26(24)34(30)36;1-21-15-22(2)17-29(16-21)23-3-7-26(8-4-23)36-34-27(9-5-24-11-13-30(37)19-32(24)34)18-28-10-6-25-12-14-31(38)20-33(25)35(28)36/h19,22-23,29-45H,3-18,20-21,24-28H2,1-2H3;7-24H,1-6H3;1-20H;3-20H,1-2H3.

What are the key properties of 5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene?

5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene has a molecular weight of 2906.38 g/mol, XLogP of 58.90, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-11-(11-bromo-8-tert-butylchrysen-5-yl)-2-tert-butylchrysene;5-bromo-11-(11-bromochrysen-5-yl)chrysene;6,20-dibromo-13-[4-(4-decylhexadecyl)phenyl]-2-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene;6,20-dibromo-2-[4-(3,5-dimethylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene is sourced from PubChem (CID 157218177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).