N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine

C63H45NO2S — CID 170050317

IUPACN-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine
SMILESC=C/C(=C\C1=C(C)OC(/C=C\C)=C(C)C12c1ccccc1-c1ccccc12)N(c1cccc2c1C1(c3ccccc3O2)c2ccccc2-c2ccccc21)c1cccc2sc3ccccc3c12
InChIInChI=1S/C63H45NO2S/c1-5-21-55-39(3)62(47-27-12-7-22-42(47)43-23-8-13-28-48(43)62)52(40(4)65-55)38-41(6-2)64(53-32-20-37-59-60(53)46-26-11-18-36-58(46)67-59)54-33-19-35-57-61(54)63(51-31-16-17-34-56(51)66-57)49-29-14-9-24-44(49)45-25-10-15-30-50(45)63/h5-38H,2H2,1,3-4H3/b21-5-,41-38+
InChIKeyMZOHAFBEZCBKMO-BWMQENKZSA-N
MW880.12 g/mol
LogP16.85
Rot. Bonds6

About N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine

N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine (PubChem CID 170050317) has the molecular formula C63H45NO2S and a molecular weight of 880.12 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine.

Molecular Properties

Compound NameN-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine
PubChem CID170050317
Molecular FormulaC63H45NO2S
Molecular Weight880.12 g/mol
Exact Mass879.32
IUPAC NameN-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine
SMILESC=C/C(=C\C1=C(C)OC(/C=C\C)=C(C)C12c1ccccc1-c1ccccc12)N(c1cccc2c1C1(c3ccccc3O2)c2ccccc2-c2ccccc21)c1cccc2sc3ccccc3c12
InChIInChI=1S/C63H45NO2S/c1-5-21-55-39(3)62(47-27-12-7-22-42(47)43-23-8-13-28-48(43)62)52(40(4)65-55)38-41(6-2)64(53-32-20-37-59-60(53)46-26-11-18-36-58(46)67-59)54-33-19-35-57-61(54)63(51-31-16-17-34-56(51)66-57)49-29-14-9-24-44(49)45-25-10-15-30-50(45)63/h5-38H,2H2,1,3-4H3/b21-5-,41-38+
InChIKeyMZOHAFBEZCBKMO-BWMQENKZSA-N
XLogP16.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.12
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-xanthene]-1'-ylspiro[fluorene-9,9'-xanthene]-2'-amine;N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-xanthene]-2'-ylspiro[fluorene-9,9'-xanthene]-2'-amine;N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-xanthene]-2'-ylspiro[fluorene-9,9'-xanthene]-3'-amine
CID 158190990
N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine
CID 162771384
2,3-bis(ethenyl)-2'-methyl-3'-prop-1-enylspiro[chromene-4,1'-indene]
CID 123379297
2-N-dibenzothiophen-1-yl-1-N,1-N-diphenyl-2-N-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,2-diamine
CID 166960048
N-[(3Z)-4-[2,2'-dimethyl-3-[(Z)-prop-1-enyl]spiro[chromene-4,3'-indene]-1'-yl]buta-1,3-dien-2-yl]-N-naphthalen-1-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 146658952
N-dibenzothiophen-1-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine;N-dibenzothiophen-2-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine;N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-amine
CID 163884895
9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine
CID 167122980
N-(3-phenylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)dibenzothiophen-1-amine
CID 167177336
2',7'-ditert-butyl-N-dibenzothiophen-1-yl-N-(2,7-ditert-butylspiro[fluorene-9,9'-xanthene]-2'-yl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 174286860
N-(9,9'-spirobi[fluorene]-1-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-amine
CID 135271149
N-(1-benzhydrylnaphthalen-2-yl)-N-dibenzothiophen-1-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 169305195
9,9-dimethyl-N-phenyl-N-(2-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-ylphenyl)fluoren-2-amine
CID 162771521

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine?
The IUPAC name of N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine (CID 170050317) is N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine.
What is the SMILES notation for N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine?
The canonical SMILES for N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine is C=C/C(=C\C1=C(C)OC(/C=C\C)=C(C)C12c1ccccc1-c1ccccc12)N(c1cccc2c1C1(c3ccccc3O2)c2ccccc2-c2ccccc21)c1cccc2sc3ccccc3c12.
What is the InChIKey of N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine?
The InChIKey is MZOHAFBEZCBKMO-BWMQENKZSA-N. The full InChI is InChI=1S/C63H45NO2S/c1-5-21-55-39(3)62(47-27-12-7-22-42(47)43-23-8-13-28-48(43)62)52(40(4)65-55)38-41(6-2)64(53-32-20-37-59-60(53)46-26-11-18-36-58(46)67-59)54-33-19-35-57-61(54)63(51-31-16-17-34-56(51)66-57)49-29-14-9-24-44(49)45-25-10-15-30-50(45)63/h5-38H,2H2,1,3-4H3/b21-5-,41-38+.
What are the key properties of N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine?
N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine has a molecular weight of 880.12 g/mol, XLogP of 16.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-1-yl-N-[(1E)-1-[2',5'-dimethyl-6'-[(Z)-prop-1-enyl]spiro[fluorene-9,4'-pyran]-3'-yl]buta-1,3-dien-2-yl]spiro[fluorene-9,9'-xanthene]-1'-amine is sourced from PubChem (CID 170050317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).