N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine

C61H37NS — CID 130308789

IUPACN-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
SMILESc1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccc3c4ccccc4c4ccccc4c3c2)c(-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C61H37NS/c1-2-18-42-40(16-1)41-17-3-4-19-43(41)51-36-38(32-34-44(42)51)62(57-29-13-8-23-48(57)49-25-15-31-59-60(49)50-24-9-14-30-58(50)63-59)39-33-35-56-52(37-39)47-22-7-12-28-55(47)61(56)53-26-10-5-20-45(53)46-21-6-11-27-54(46)61/h1-37H
InChIKeyYNGZKOCMKHSAKL-UHFFFAOYSA-N
MW816.04 g/mol
LogP16.99
Rot. Bonds4

About N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine

N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine (PubChem CID 130308789) has the molecular formula C61H37NS and a molecular weight of 816.04 g/mol. Its IUPAC name is N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine.

Molecular Properties

Compound NameN-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
PubChem CID130308789
Molecular FormulaC61H37NS
Molecular Weight816.04 g/mol
Exact Mass815.26
IUPAC NameN-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
SMILESc1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccc3c4ccccc4c4ccccc4c3c2)c(-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C61H37NS/c1-2-18-42-40(16-1)41-17-3-4-19-43(41)51-36-38(32-34-44(42)51)62(57-29-13-8-23-48(57)49-25-15-31-59-60(49)50-24-9-14-30-58(50)63-59)39-33-35-56-52(37-39)47-22-7-12-28-55(47)61(56)53-26-10-5-20-45(53)46-21-6-11-27-54(46)61/h1-37H
InChIKeyYNGZKOCMKHSAKL-UHFFFAOYSA-N
XLogP16.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.04
LogP ≤ 516.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308861
N-(2-dibenzothiophen-1-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 170140757
N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
CID 170119312
N-(2-dibenzothiophen-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 176583107
N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308853
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 176583138
3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
CID 138729890
N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308708
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine;N-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine;N-(2-dibenzothiophen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 159587313
N-(9,9'-spirobi[fluorene]-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 130308589
N-(2-dibenzothiophen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-amine
CID 176583430
N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309086

Frequently Asked Questions

What is the IUPAC name of N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine?
The IUPAC name of N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine (CID 130308789) is N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine.
What is the SMILES notation for N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine?
The canonical SMILES for N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine is c1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccc3c4ccccc4c4ccccc4c3c2)c(-c2cccc3sc4ccccc4c23)c1.
What is the InChIKey of N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine?
The InChIKey is YNGZKOCMKHSAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37NS/c1-2-18-42-40(16-1)41-17-3-4-19-43(41)51-36-38(32-34-44(42)51)62(57-29-13-8-23-48(57)49-25-15-31-59-60(49)50-24-9-14-30-58(50)63-59)39-33-35-56-52(37-39)47-22-7-12-28-55(47)61(56)53-26-10-5-20-45(53)46-21-6-11-27-54(46)61/h1-37H.
What are the key properties of N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine?
N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine has a molecular weight of 816.04 g/mol, XLogP of 16.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine is sourced from PubChem (CID 130308789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).