iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine

C81H58IN3 — CID 157064836

About iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine

iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine (PubChem CID 157064836) has the molecular formula C81H58IN3 and a molecular weight of 1200.28 g/mol. Its IUPAC name is iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine.

Molecular Properties

• Compound Name: iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
• PubChem CID: 157064836
• Molecular Formula: C81H58IN3
• Molecular Weight: 1200.28 g/mol
• Exact Mass: 1199.37
• IUPAC Name: iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
• SMILES: Cc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(N)cc21.Ic1ccccc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc32)cc1
• InChI: InChI=1S/C49H34N2.C26H19N.C6H5I/c1-5-17-35(18-6-1)50(36-19-7-2-8-20-36)39-29-31-43-41-25-13-15-27-45(41)49(47(43)33-39)46-28-16-14-26-42(46)44-32-30-40(34-48(44)49)51(37-21-9-3-10-22-37)38-23-11-4-12-24-38;1-16-10-12-20-18-6-2-4-8-22(18)26(24(20)14-16)23-9-5-3-7-19(23)21-13-11-17(27)15-25(21)26;7-6-4-2-1-3-5-6/h1-34H;2-15H,27H2,1H3;1-5H
• InChIKey: ABTHILXUMCPLQI-UHFFFAOYSA-N
• XLogP: 21.18
• TPSA: 32.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1200.28
LogP ≤ 5	21.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?

The IUPAC name of iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine (CID 157064836) is iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine.

What is the SMILES notation for iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?

The canonical SMILES for iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine is Cc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(N)cc21.Ic1ccccc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc32)cc1.

What is the InChIKey of iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?

The InChIKey is ABTHILXUMCPLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2.C26H19N.C6H5I/c1-5-17-35(18-6-1)50(36-19-7-2-8-20-36)39-29-31-43-41-25-13-15-27-45(41)49(47(43)33-39)46-28-16-14-26-42(46)44-32-30-40(34-48(44)49)51(37-21-9-3-10-22-37)38-23-11-4-12-24-38;1-16-10-12-20-18-6-2-4-8-22(18)26(24(20)14-16)23-9-5-3-7-19(23)21-13-11-17(27)15-25(21)26;7-6-4-2-1-3-5-6/h1-34H;2-15H,27H2,1H3;1-5H.

What are the key properties of iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?

iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine has a molecular weight of 1200.28 g/mol, XLogP of 21.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iodobenzene;2-methyl-9,9'-spirobi[fluorene]-2'-amine;2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine is sourced from PubChem (CID 157064836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).