N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine

C63H37NOS2 — CID 138568832

IUPACN-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine
SMILESc1ccc2c(c1)-c1cc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4ccc5sc6ccccc6c5c4)cc3)ccc1C21c2ccc3ccccc3c2Oc2c1ccc1ccccc21
InChIInChI=1S/C63H37NOS2/c1-3-13-45-39(11-1)23-31-55-61(45)65-62-46-14-4-2-12-40(46)24-32-56(62)63(55)53-18-8-5-15-47(53)50-35-41(25-30-54(50)63)38-21-26-42(27-22-38)64(43-28-33-59-51(36-43)48-16-6-9-19-57(48)66-59)44-29-34-60-52(37-44)49-17-7-10-20-58(49)67-60/h1-37H
InChIKeyHLEJWLNUAFUTHJ-UHFFFAOYSA-N
MW888.13 g/mol
LogP18.33
Rot. Bonds4

About N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine

N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine (PubChem CID 138568832) has the molecular formula C63H37NOS2 and a molecular weight of 888.13 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine
PubChem CID138568832
Molecular FormulaC63H37NOS2
Molecular Weight888.13 g/mol
Exact Mass887.23
IUPAC NameN-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine
SMILESc1ccc2c(c1)-c1cc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4ccc5sc6ccccc6c5c4)cc3)ccc1C21c2ccc3ccccc3c2Oc2c1ccc1ccccc21
InChIInChI=1S/C63H37NOS2/c1-3-13-45-39(11-1)23-31-55-61(45)65-62-46-14-4-2-12-40(46)24-32-56(62)63(55)53-18-8-5-15-47(53)50-35-41(25-30-54(50)63)38-21-26-42(27-22-38)64(43-28-33-59-51(36-43)48-16-6-9-19-57(48)66-59)44-29-34-60-52(37-44)49-17-7-10-20-58(49)67-60/h1-37H
InChIKeyHLEJWLNUAFUTHJ-UHFFFAOYSA-N
XLogP18.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.13
LogP ≤ 518.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine with MolForge

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)aniline
CID 135229572
N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)dibenzothiophen-3-amine
CID 135229718
N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine
CID 130250436
N,N-bis(4-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-amine
CID 140918835
N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177114073
N-(9,9-dimethylfluoren-3-yl)-N-(3-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)dibenzothiophen-3-amine
CID 135229772
(Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline
CID 145292094
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 139404238
N-[4-(5-naphthalen-1-ylnaphthalen-1-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177114131
N-(3-phenylphenyl)-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)dibenzothiophen-3-amine
CID 138568553
N-naphthalen-2-yl-N-phenyl-8-spiro[benzo[a]fluorene-11,9'-fluorene]-3'-yldibenzothiophen-2-amine
CID 134216000
N-naphthalen-2-yl-N-(4-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-amine
CID 135229633

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine (CID 138568832) is N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine is c1ccc2c(c1)-c1cc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4ccc5sc6ccccc6c5c4)cc3)ccc1C21c2ccc3ccccc3c2Oc2c1ccc1ccccc21.
What is the InChIKey of N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine?
The InChIKey is HLEJWLNUAFUTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37NOS2/c1-3-13-45-39(11-1)23-31-55-61(45)65-62-46-14-4-2-12-40(46)24-32-56(62)63(55)53-18-8-5-15-47(53)50-35-41(25-30-54(50)63)38-21-26-42(27-22-38)64(43-28-33-59-51(36-43)48-16-6-9-19-57(48)66-59)44-29-34-60-52(37-44)49-17-7-10-20-58(49)67-60/h1-37H.
What are the key properties of N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine?
N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine has a molecular weight of 888.13 g/mol, XLogP of 18.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 138568832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).