N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine

C61H37NS — CID 164950058

IUPACN-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc3c4c(cccc24)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5ccccc45)c4cccc2c34)cc1
InChIInChI=1S/C61H37NS/c1-2-15-38(16-3-1)41-33-34-48-43-20-6-9-25-51(43)61(53-27-13-23-47(41)59(48)53)52-26-10-7-21-44(52)49-35-36-56(50-24-14-28-54(61)60(49)50)62(55-29-12-18-39-17-4-5-19-42(39)55)40-31-32-46-45-22-8-11-30-57(45)63-58(46)37-40/h1-37H
InChIKeyRITWRGUMHLKOTL-UHFFFAOYSA-N
MW816.04 g/mol
LogP16.99
Rot. Bonds4

About N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine

N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine (PubChem CID 164950058) has the molecular formula C61H37NS and a molecular weight of 816.04 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine
PubChem CID164950058
Molecular FormulaC61H37NS
Molecular Weight816.04 g/mol
Exact Mass815.26
IUPAC NameN-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc3c4c(cccc24)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5ccccc45)c4cccc2c34)cc1
InChIInChI=1S/C61H37NS/c1-2-15-38(16-3-1)41-33-34-48-43-20-6-9-25-51(43)61(53-27-13-23-47(41)59(48)53)52-26-10-7-21-44(52)49-35-36-56(50-24-14-28-54(61)60(49)50)62(55-29-12-18-39-17-4-5-19-42(39)55)40-31-32-46-45-22-8-11-30-57(45)63-58(46)37-40/h1-37H
InChIKeyRITWRGUMHLKOTL-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

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Related Compounds

N-naphthalen-1-yl-N-(5'-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)dibenzothiophen-3-amine
CID 168811954
N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine
CID 164794849
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
CID 164794694
9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-3-ylcarbazol-2-amine
CID 164732018
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794936
N,3-diphenyl-N-(3-phenylnaphthalen-2-yl)-7,7'-spirobi[benzo[a]phenalene]-3'-amine
CID 164977572
N-naphthalen-1-yl-N-(5-phenylnaphthalen-1-yl)spiro[benzo[a]phenalene-7,9'-xanthene]-3-amine
CID 164794401
3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
CID 167230322
2-N,7-N-di(dibenzothiophen-3-yl)-2-N,7-N-dinaphthalen-1-yl-3,6-diphenylnaphthalene-2,7-diamine
CID 158092286
N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine
CID 164794719
N-naphthalen-1-yl-9-phenyl-N-(9'-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)carbazol-2-amine;N-naphthalen-1-yl-N-(9'-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzofuran-3-amine;N-naphthalen-1-yl-N-(9'-phenyl-7,7'-spirobi[benzo[a]phenalene]-3-yl)dibenzothiophen-3-amine
CID 165083383
N-(9,9-dimethylfluoren-3-yl)-N-naphthalen-1-yl-3-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-amine
CID 168811965

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine?
The IUPAC name of N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine (CID 164950058) is N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine is c1ccc(-c2ccc3c4c(cccc24)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5ccccc45)c4cccc2c34)cc1.
What is the InChIKey of N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine?
The InChIKey is RITWRGUMHLKOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37NS/c1-2-15-38(16-3-1)41-33-34-48-43-20-6-9-25-51(43)61(53-27-13-23-47(41)59(48)53)52-26-10-7-21-44(52)49-35-36-56(50-24-14-28-54(61)60(49)50)62(55-29-12-18-39-17-4-5-19-42(39)55)40-31-32-46-45-22-8-11-30-57(45)63-58(46)37-40/h1-37H.
What are the key properties of N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine?
N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-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-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 164950058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).