1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane

C193H192B2Br6N2O8 — CID 160642601

About 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane

1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane (PubChem CID 160642601) has the molecular formula C193H192B2Br6N2O8 and a molecular weight of 3168.71 g/mol. Its IUPAC name is 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 160642601
• Molecular Formula: C193H192B2Br6N2O8
• Molecular Weight: 3168.71 g/mol
• Exact Mass: 3161.00
• IUPAC Name: 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane
• SMILES: Brc1ccc2c(-c3cccc4ccccc34)c3cc(Br)ccc3c(-c3cccc4ccccc34)c2c1.CCCCCCC(C)(CC)c1ccc2c(c1)C1(c3cc(B4OCCO4)ccc3-c3ccc(B4OCCO4)cc31)c1cc(C(C)(CC)CCCCCC)ccc1-2.CCCCOCc1ccc(C2(c3ccc(COCCCC)cc3)c3cc4c(cc3-c3c2cc(Br)c2ccccc32)C(c2ccc(COCCCC)cc2)(c2ccc(COCCCC)cc2)c2cc(Br)c3ccccc3c2-4)cc1.CCCCc1ccc(N(c2ccc(Br)cc2)c2ccc(N(c3ccc(Br)cc3)c3ccc(CCCC)cc3)cc2)cc1
• InChI: InChI=1S/C72H72Br2O4.C49H62B2O4.C38H38Br2N2.C34H20Br2/c1-5-9-37-75-45-49-21-29-53(30-22-49)71(54-31-23-50(24-32-54)46-76-38-10-6-2)63-41-62-64(42-61(63)69-59-19-15-13-17-57(59)67(73)43-65(69)71)72(55-33-25-51(26-34-55)47-77-39-11-7-3,56-35-27-52(28-36-56)48-78-40-12-8-4)66-44-68(74)58-18-14-16-20-60(58)70(62)66;1-7-11-13-15-25-47(5,9-3)35-17-21-39-40-22-18-36(48(6,10-4)26-16-14-12-8-2)32-44(40)49(43(39)31-35)45-33-37(50-52-27-28-53-50)19-23-41(45)42-24-20-38(34-46(42)49)51-54-29-30-55-51;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/h13-36,41-44H,5-12,37-40,45-48H2,1-4H3;17-24,31-34H,7-16,25-30H2,1-6H3;9-28H,3-8H2,1-2H3;1-20H
• InChIKey: RJJIJLHKFAVLAK-UHFFFAOYSA-N
• XLogP: 54.30
• TPSA: 80.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 54
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3168.71
LogP ≤ 5	54.30
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'}

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane (CID 160642601) is 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane is Brc1ccc2c(-c3cccc4ccccc34)c3cc(Br)ccc3c(-c3cccc4ccccc34)c2c1.CCCCCCC(C)(CC)c1ccc2c(c1)C1(c3cc(B4OCCO4)ccc3-c3ccc(B4OCCO4)cc31)c1cc(C(C)(CC)CCCCCC)ccc1-2.CCCCOCc1ccc(C2(c3ccc(COCCCC)cc3)c3cc4c(cc3-c3c2cc(Br)c2ccccc32)C(c2ccc(COCCCC)cc2)(c2ccc(COCCCC)cc2)c2cc(Br)c3ccccc3c2-4)cc1.CCCCc1ccc(N(c2ccc(Br)cc2)c2ccc(N(c3ccc(Br)cc3)c3ccc(CCCC)cc3)cc2)cc1.

What is the InChIKey of 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane?

The InChIKey is RJJIJLHKFAVLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72Br2O4.C49H62B2O4.C38H38Br2N2.C34H20Br2/c1-5-9-37-75-45-49-21-29-53(30-22-49)71(54-31-23-50(24-32-54)46-76-38-10-6-2)63-41-62-64(42-61(63)69-59-19-15-13-17-57(59)67(73)43-65(69)71)72(55-33-25-51(26-34-55)47-77-39-11-7-3,56-35-27-52(28-36-56)48-78-40-12-8-4)66-44-68(74)58-18-14-16-20-60(58)70(62)66;1-7-11-13-15-25-47(5,9-3)35-17-21-39-40-22-18-36(48(6,10-4)26-16-14-12-8-2)32-44(40)49(43(39)31-35)45-33-37(50-52-27-28-53-50)19-23-41(45)42-24-20-38(34-46(42)49)51-54-29-30-55-51;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/h13-36,41-44H,5-12,37-40,45-48H2,1-4H3;17-24,31-34H,7-16,25-30H2,1-6H3;9-28H,3-8H2,1-2H3;1-20H.

What are the key properties of 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane?

1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane has a molecular weight of 3168.71 g/mol, XLogP of 54.30, 54 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 160642601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).