4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene

C178H171B2Br8N5O4S — CID 161046603

About 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene

4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene (PubChem CID 161046603) has the molecular formula C178H171B2Br8N5O4S and a molecular weight of 3137.28 g/mol. Its IUPAC name is 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene.

Molecular Properties

• Compound Name: 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene
• PubChem CID: 161046603
• Molecular Formula: C178H171B2Br8N5O4S
• Molecular Weight: 3137.28 g/mol
• Exact Mass: 3127.67
• IUPAC Name: 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene
• SMILES: BrC1=CC=C(c2ccc(C3=CC=C(Br)C3)c3nsnc23)C1.Brc1ccc2c(-c3cccc4ccccc34)c3cc(Br)ccc3c(-c3cccc4ccccc34)c2c1.CC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(/C=C/c3ccc(Br)cc3)cc2)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCO3)ccc2-c2cc3c(cc21)-c1ccc(B2OCCO2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.CCCCc1ccc(N(c2ccc(Br)cc2)c2ccc(N(c3ccc(Br)cc3)c3ccc(CCCC)cc3)cc2)cc1
• InChI: InChI=1S/C60H76B2O4.C38H38Br2N2.C34H20Br2.C30H27Br2N.C16H10Br2N2S/c1-9-11-13-15-17-19-33-59(34-20-18-16-14-12-10-2)53-39-47(61-63-35-36-64-61)29-31-49(53)51-42-56-52(41-54(51)59)50-32-30-48(62-65-37-38-66-62)40-55(50)60(56,45-25-21-43(22-26-45)57(3,4)5)46-27-23-44(24-28-46)58(6,7)8;1-3-5-7-29-9-17-33(18-10-29)41(35-21-13-31(39)14-22-35)37-25-27-38(28-26-37)42(36-23-15-32(40)16-24-36)34-19-11-30(12-20-34)8-6-4-2;35-23-16-18-30-31(19-23)33(27-13-5-9-21-7-1-3-11-25(21)27)29-17-15-24(36)20-32(29)34(30)28-14-6-10-22-8-2-4-12-26(22)28;1-30(2,3)24-10-18-28(19-11-24)33(29-20-14-26(32)15-21-29)27-16-8-23(9-17-27)5-4-22-6-12-25(31)13-7-22;17-11-3-1-9(7-11)13-5-6-14(10-2-4-12(18)8-10)16-15(13)19-21-20-16/h21-32,39-42H,9-20,33-38H2,1-8H3;9-28H,3-8H2,1-2H3;1-20H;4-21H,1-3H3;1-6H,7-8H2/b;;;5-4+
• InChIKey: UBOUQJRIPYTOOA-LXDGTOLWSA-N
• XLogP: 53.86
• TPSA: 72.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3137.28
LogP ≤ 5	53.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene?

The IUPAC name of 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene (CID 161046603) is 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene.

What is the SMILES notation for 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene?

The canonical SMILES for 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene is BrC1=CC=C(c2ccc(C3=CC=C(Br)C3)c3nsnc23)C1.Brc1ccc2c(-c3cccc4ccccc34)c3cc(Br)ccc3c(-c3cccc4ccccc34)c2c1.CC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(/C=C/c3ccc(Br)cc3)cc2)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCO3)ccc2-c2cc3c(cc21)-c1ccc(B2OCCO2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.CCCCc1ccc(N(c2ccc(Br)cc2)c2ccc(N(c3ccc(Br)cc3)c3ccc(CCCC)cc3)cc2)cc1.

What is the InChIKey of 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene?

The InChIKey is UBOUQJRIPYTOOA-LXDGTOLWSA-N. The full InChI is InChI=1S/C60H76B2O4.C38H38Br2N2.C34H20Br2.C30H27Br2N.C16H10Br2N2S/c1-9-11-13-15-17-19-33-59(34-20-18-16-14-12-10-2)53-39-47(61-63-35-36-64-61)29-31-49(53)51-42-56-52(41-54(51)59)50-32-30-48(62-65-37-38-66-62)40-55(50)60(56,45-25-21-43(22-26-45)57(3,4)5)46-27-23-44(24-28-46)58(6,7)8;1-3-5-7-29-9-17-33(18-10-29)41(35-21-13-31(39)14-22-35)37-25-27-38(28-26-37)42(36-23-15-32(40)16-24-36)34-19-11-30(12-20-34)8-6-4-2;35-23-16-18-30-31(19-23)33(27-13-5-9-21-7-1-3-11-25(21)27)29-17-15-24(36)20-32(29)34(30)28-14-6-10-22-8-2-4-12-26(22)28;1-30(2,3)24-10-18-28(19-11-24)33(29-20-14-26(32)15-21-29)27-16-8-23(9-17-27)5-4-22-6-12-25(31)13-7-22;17-11-3-1-9(7-11)13-5-6-14(10-2-4-12(18)8-10)16-15(13)19-21-20-16/h21-32,39-42H,9-20,33-38H2,1-8H3;9-28H,3-8H2,1-2H3;1-20H;4-21H,1-3H3;1-6H,7-8H2/b;;;5-4+;.

What are the key properties of 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene?

4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene has a molecular weight of 3137.28 g/mol, XLogP of 53.86, 39 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene is sourced from PubChem (CID 161046603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).