3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane

C87H74B2ClNO4P- — CID 158681283

About 3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane

3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane (PubChem CID 158681283) has the molecular formula C87H74B2ClNO4P- and a molecular weight of 1285.60 g/mol. Its IUPAC name is 3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 158681283
• Molecular Formula: C87H74B2ClNO4P-
• Molecular Weight: 1285.60 g/mol
• Exact Mass: 1284.52
• IUPAC Name: 3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
• SMILES: C.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.Clc1ccc2ccc3c4ccccc4ccc3c2c1.N=[P-].c1ccc2c(c1)ccc1c3cc(-c4ccc5cc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc5c4)ccc3ccc21
• InChI: InChI=1S/C46H28.C22H30B2O4.C18H11Cl.CH4.HNP/c1-3-7-39-29(5-1)17-23-43-41(39)21-19-31-9-11-37(27-45(31)43)35-15-13-34-26-36(16-14-33(34)25-35)38-12-10-32-20-22-42-40-8-4-2-6-30(40)18-24-44(42)46(32)28-38;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14;;1-2/h1-28H;9-14H,1-8H3;1-11H;1H4;1H/q;;;;-1
• InChIKey: IFDVJMPTLBNTCA-UHFFFAOYSA-N
• XLogP: 24.13
• TPSA: 60.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.60
LogP ≤ 5	24.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of 3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane (CID 158681283) is 3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane is C.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.Clc1ccc2ccc3c4ccccc4ccc3c2c1.N=[P-].c1ccc2c(c1)ccc1c3cc(-c4ccc5cc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc5c4)ccc3ccc21.

What is the InChIKey of 3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?

The InChIKey is IFDVJMPTLBNTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28.C22H30B2O4.C18H11Cl.CH4.HNP/c1-3-7-39-29(5-1)17-23-43-41(39)21-19-31-9-11-37(27-45(31)43)35-15-13-34-26-36(16-14-33(34)25-35)38-12-10-32-20-22-42-40-8-4-2-6-30(40)18-24-44(42)46(32)28-38;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14;;1-2/h1-28H;9-14H,1-8H3;1-11H;1H4;1H/q;;;;-1.

What are the key properties of 3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?

3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 1285.60 g/mol, XLogP of 24.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158681283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).