3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine

C102H71BrF46INS2 — CID 158816799

About 3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine

3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 158816799) has the molecular formula C102H71BrF46INS2 and a molecular weight of 2455.55 g/mol. Its IUPAC name is 3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

• Compound Name: 3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
• PubChem CID: 158816799
• Molecular Formula: C102H71BrF46INS2
• Molecular Weight: 2455.55 g/mol
• Exact Mass: 2453.25
• IUPAC Name: 3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
• SMILES: Brc1ccc2c(c1)sc1ccccc12.CI.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.c1ccc(-c2cc3ccccc3cc2-c2ccc(Cc3ccc(-c4cccc5ccccc45)cc3)cc2)cc1.c1ccc(-c2cc3ccccc3cc2-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
• InChI: InChI=1S/C50H33NS.C39H28.C12H7BrS.CH3I.23F2/c1-2-11-35(12-3-1)47-31-38-14-4-5-15-39(38)32-48(47)37-23-27-41(28-24-37)51(42-29-30-46-45-18-8-9-20-49(45)52-50(46)33-42)40-25-21-36(22-26-40)44-19-10-16-34-13-6-7-17-43(34)44;1-2-9-31(10-3-1)38-26-34-12-4-5-13-35(34)27-39(38)33-23-19-29(20-24-33)25-28-17-21-32(22-18-28)37-16-8-14-30-11-6-7-15-36(30)37;13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8;24*1-2/h1-33H;1-24,26-27H,25H2;1-7H;1H3
• InChIKey: IVJHKSJCSCXMIR-UHFFFAOYSA-N
• XLogP: 50.61
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2455.55
LogP ≤ 5	50.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine?

The IUPAC name of 3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine (CID 158816799) is 3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine.

What is the SMILES notation for 3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine?

The canonical SMILES for 3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine is Brc1ccc2c(c1)sc1ccccc12.CI.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.c1ccc(-c2cc3ccccc3cc2-c2ccc(Cc3ccc(-c4cccc5ccccc45)cc3)cc2)cc1.c1ccc(-c2cc3ccccc3cc2-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1.

What is the InChIKey of 3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine?

The InChIKey is IVJHKSJCSCXMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NS.C39H28.C12H7BrS.CH3I.23F2/c1-2-11-35(12-3-1)47-31-38-14-4-5-15-39(38)32-48(47)37-23-27-41(28-24-37)51(42-29-30-46-45-18-8-9-20-49(45)52-50(46)33-42)40-25-21-36(22-26-40)44-19-10-16-34-13-6-7-17-43(34)44;1-2-9-31(10-3-1)38-26-34-12-4-5-13-35(34)27-39(38)33-23-19-29(20-24-33)25-28-17-21-32(22-18-28)37-16-8-14-30-11-6-7-15-36(30)37;13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8;24*1-2/h1-33H;1-24,26-27H,25H2;1-7H;1H3;;;;;;;;;;;;;;;;;;;;;;;.

What are the key properties of 3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine?

3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 2455.55 g/mol, XLogP of 50.61, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 158816799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).