3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane

C102H82BBrIN7O4 — CID 159942790

About 3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane

3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane (PubChem CID 159942790) has the molecular formula C102H82BBrIN7O4 and a molecular weight of 1687.44 g/mol. Its IUPAC name is 3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane.

Molecular Properties

• Compound Name: 3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane
• PubChem CID: 159942790
• Molecular Formula: C102H82BBrIN7O4
• Molecular Weight: 1687.44 g/mol
• Exact Mass: 1685.47
• IUPAC Name: 3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane
• SMILES: Brc1ccc2c(c1)Oc1ccccc1C2.C.C.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)OC1(C)C.Ic1ccc(-c2ccccc2)cc1.O=c1c2ccccc2[nH]c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc12
• InChI: InChI=1S/C41H26N4O.C34H30BN3O2.C13H9BrO.C12H9I.2CH4/c46-40-31-16-7-9-17-34(31)42-35-21-19-28(24-33(35)40)29-20-22-39-32(23-29)30-15-8-10-18-38(30)45(39)41-43-36(26-11-3-1-4-12-26)25-37(44-41)27-13-5-2-6-14-27;1-33(2)34(3,4)40-35(39-33)25-19-20-31-27(21-25)26-17-11-12-18-30(26)38(31)32-36-28(23-13-7-5-8-14-23)22-29(37-32)24-15-9-6-10-16-24;14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;/h1-25H,(H,42,46);5-22H,1-4H3;1-6,8H,7H2;1-9H;2*1H4
• InChIKey: OBCDQQAIGZPOQP-UHFFFAOYSA-N
• XLogP: 26.15
• TPSA: 121.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1687.44
LogP ≤ 5	26.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane?

The IUPAC name of 3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane (CID 159942790) is 3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane.

What is the SMILES notation for 3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane?

The canonical SMILES for 3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane is Brc1ccc2c(c1)Oc1ccccc1C2.C.C.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)OC1(C)C.Ic1ccc(-c2ccccc2)cc1.O=c1c2ccccc2[nH]c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc12.

What is the InChIKey of 3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane?

The InChIKey is OBCDQQAIGZPOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4O.C34H30BN3O2.C13H9BrO.C12H9I.2CH4/c46-40-31-16-7-9-17-34(31)42-35-21-19-28(24-33(35)40)29-20-22-39-32(23-29)30-15-8-10-18-38(30)45(39)41-43-36(26-11-3-1-4-12-26)25-37(44-41)27-13-5-2-6-14-27;1-33(2)34(3,4)40-35(39-33)25-19-20-31-27(21-25)26-17-11-12-18-30(26)38(31)32-36-28(23-13-7-5-8-14-23)22-29(37-32)24-15-9-6-10-16-24;14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;/h1-25H,(H,42,46);5-22H,1-4H3;1-6,8H,7H2;1-9H;2*1H4.

What are the key properties of 3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane?

3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane has a molecular weight of 1687.44 g/mol, XLogP of 26.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-9H-xanthene;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10H-acridin-9-one;9-(4,6-diphenylpyrimidin-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1-iodo-4-phenylbenzene;methane is sourced from PubChem (CID 159942790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).