9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine

C142H91BBr2N6O2 — CID 161206925

About 9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine

9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine (PubChem CID 161206925) has the molecular formula C142H91BBr2N6O2 and a molecular weight of 2083.95 g/mol. Its IUPAC name is 9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine.

Molecular Properties

• Compound Name: 9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine
• PubChem CID: 161206925
• Molecular Formula: C142H91BBr2N6O2
• Molecular Weight: 2083.95 g/mol
• Exact Mass: 2080.57
• IUPAC Name: 9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine
• SMILES: Brc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc3c(cc1-2)C1(c2cc4c(cc2C=C3)C(c2ccccc2)(c2ccccc2)c2cc(Br)ccc2-4)c2ccccc2-c2ccccc21.C1=Cc2cc3c(cc2C2(c4cc5c(cc41)C(c1ccccc1)(c1ccccc1)c1cc(-c4ncccn4)ccc1-5)c1ccccc1-c1ccccc12)-c1ccc(-c2ncccn2)cc1C3(c1ccccc1)c1ccccc1.OB(O)c1ncccn1
• InChI: InChI=1S/C73H46N4.C65H40Br2.C4H5BN2O2/c1-5-19-51(20-6-1)71(52-21-7-2-8-22-52)65-43-49(69-74-37-17-38-75-69)33-35-57(65)59-45-63-47(41-67(59)71)31-32-48-42-68-60(46-64(48)73(63)61-29-15-13-27-55(61)56-28-14-16-30-62(56)73)58-36-34-50(70-76-39-18-40-77-70)44-66(58)72(68,53-23-9-3-10-24-53)54-25-11-4-12-26-54;66-47-31-33-51-53-39-57-41(35-59(53)63(61(51)37-47,43-17-5-1-6-18-43)44-19-7-2-8-20-44)29-30-42-36-60-54(40-58(42)65(57)55-27-15-13-25-49(55)50-26-14-16-28-56(50)65)52-34-32-48(67)38-62(52)64(60,45-21-9-3-10-22-45)46-23-11-4-12-24-46;8-5(9)4-6-2-1-3-7-4/h1-46H;1-40H;1-3,8-9H
• InChIKey: UVSLHRWASIUPNX-UHFFFAOYSA-N
• XLogP: 31.11
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2083.95
LogP ≤ 5	31.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine?

The IUPAC name of 9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine (CID 161206925) is 9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine.

What is the SMILES notation for 9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine?

The canonical SMILES for 9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine is Brc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc3c(cc1-2)C1(c2cc4c(cc2C=C3)C(c2ccccc2)(c2ccccc2)c2cc(Br)ccc2-4)c2ccccc2-c2ccccc21.C1=Cc2cc3c(cc2C2(c4cc5c(cc41)C(c1ccccc1)(c1ccccc1)c1cc(-c4ncccn4)ccc1-5)c1ccccc1-c1ccccc12)-c1ccc(-c2ncccn2)cc1C3(c1ccccc1)c1ccccc1.OB(O)c1ncccn1.

What is the InChIKey of 9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine?

The InChIKey is UVSLHRWASIUPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H46N4.C65H40Br2.C4H5BN2O2/c1-5-19-51(20-6-1)71(52-21-7-2-8-22-52)65-43-49(69-74-37-17-38-75-69)33-35-57(65)59-45-63-47(41-67(59)71)31-32-48-42-68-60(46-64(48)73(63)61-29-15-13-27-55(61)56-28-14-16-30-62(56)73)58-36-34-50(70-76-39-18-40-77-70)44-66(58)72(68,53-23-9-3-10-24-53)54-25-11-4-12-26-54;66-47-31-33-51-53-39-57-41(35-59(53)63(61(51)37-47,43-17-5-1-6-18-43)44-19-7-2-8-20-44)29-30-42-36-60-54(40-58(42)65(57)55-27-15-13-25-49(55)50-26-14-16-28-56(50)65)52-34-32-48(67)38-62(52)64(60,45-21-9-3-10-22-45)46-23-11-4-12-24-46;8-5(9)4-6-2-1-3-7-4/h1-46H;1-40H;1-3,8-9H.

What are the key properties of 9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine?

9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine has a molecular weight of 2083.95 g/mol, XLogP of 31.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9',24'-dibromo-12',12',21',21'-tetraphenylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene];pyrimidin-2-ylboronic acid;2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine is sourced from PubChem (CID 161206925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).