5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine

C99H60N2O2S — CID 146494540

IUPAC5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine
SMILESC=CC1=C(/C=C\C)C2(c3ccccc31)c1ccccc1-c1ccc(N(c3ccc4oc5ccccc5c4c3)c3cccc4c3sc3cc5c6ccc(N(c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c7ccc8oc9ccccc9c8c7)cc6c6ccccc6c5cc34)cc12
InChIInChI=1S/C99H60N2O2S/c1-3-22-83-63(4-2)67-25-7-14-33-84(67)98(83)87-36-17-10-28-70(87)73-48-43-62(55-90(73)98)101(60-45-50-95-81(53-60)75-31-13-20-40-93(75)103-95)91-38-21-32-76-82-56-78-65-24-6-5-23-64(65)77-51-58(41-46-66(77)79(78)57-96(82)104-97(76)91)100(59-44-49-94-80(52-59)74-30-12-19-39-92(74)102-94)61-42-47-72-71-29-11-18-37-88(71)99(89(72)54-61)85-34-15-8-26-68(85)69-27-9-16-35-86(69)99/h3-57H,2H2,1H3/b22-3-
InChIKeyLPNAIHTYQSUEEB-XQFZAKLLSA-N
MW1341.65 g/mol
LogP27.44
Rot. Bonds8

About 5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine

5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine (PubChem CID 146494540) has the molecular formula C99H60N2O2S and a molecular weight of 1341.65 g/mol. Its IUPAC name is 5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine.

Molecular Properties

Compound Name5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine
PubChem CID146494540
Molecular FormulaC99H60N2O2S
Molecular Weight1341.65 g/mol
Exact Mass1340.44
IUPAC Name5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine
SMILESC=CC1=C(/C=C\C)C2(c3ccccc31)c1ccccc1-c1ccc(N(c3ccc4oc5ccccc5c4c3)c3cccc4c3sc3cc5c6ccc(N(c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c7ccc8oc9ccccc9c8c7)cc6c6ccccc6c5cc34)cc12
InChIInChI=1S/C99H60N2O2S/c1-3-22-83-63(4-2)67-25-7-14-33-84(67)98(83)87-36-17-10-28-70(87)73-48-43-62(55-90(73)98)101(60-45-50-95-81(53-60)75-31-13-20-40-93(75)103-95)91-38-21-32-76-82-56-78-65-24-6-5-23-64(65)77-51-58(41-46-66(77)79(78)57-96(82)104-97(76)91)100(59-44-49-94-80(52-59)74-30-12-19-39-92(74)102-94)61-42-47-72-71-29-11-18-37-88(71)99(89(72)54-61)85-34-15-8-26-68(85)69-27-9-16-35-86(69)99/h3-57H,2H2,1H3/b22-3-
InChIKeyLPNAIHTYQSUEEB-XQFZAKLLSA-N
XLogP27.44
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001341.65
LogP ≤ 527.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine with MolForge

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Related Compounds

N-dibenzothiophen-2-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine;N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine;N,N-di(spiro[fluorene-9,9'-thioxanthene]-2-yl)dibenzofuran-3-amine
CID 159914253
N-(9,9-dimethylfluoren-2-yl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-yl)dibenzofuran-2-amine
CID 130464947
N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine
CID 163652161
N-dibenzofuran-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine
CID 163804451
N-dibenzofuran-3-yl-N-naphthalen-1-yl-6-[4-(N-phenylanilino)phenyl]dibenzofuran-3-amine;3-N-dibenzofuran-2-yl-6-N-naphthalen-1-yl-6-N-phenyl-3-N-(3-phenylphenyl)dibenzothiophene-3,6-diamine;6-N-(9,9-dimethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene-3,6-diamine
CID 157254590
N-(4-dibenzofuran-4-ylphenyl)-N-[3-ethenyl-1,1-dimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-9,9'-spirobi[fluorene]-2-amine
CID 167119017
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-4-amine;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-4-amine
CID 158701835
N-(2-dibenzofuran-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-3-amine
CID 176583281
N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
CID 167121459
N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine;bis(N-dibenzofuran-3-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine);N-dibenzothiophen-2-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 161266358
N-(9,9-diphenylfluoren-2-yl)-N-[1-ethenyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]inden-5-yl]-5-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 155423957
N-(9,9-dimethylfluoren-2-yl)-N-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,9'-fluorene]-2'-yl)dibenzofuran-3-amine;N-(9,9-dimethylfluoren-2-yl)-N-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,9'-fluorene]-2'-yl)dibenzothiophen-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,9'-fluorene]-2'-yl)dibenzothiophen-3-amine
CID 157073410

Frequently Asked Questions

What is the IUPAC name of 5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine?
The IUPAC name of 5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine (CID 146494540) is 5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine.
What is the SMILES notation for 5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine?
The canonical SMILES for 5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine is C=CC1=C(/C=C\C)C2(c3ccccc31)c1ccccc1-c1ccc(N(c3ccc4oc5ccccc5c4c3)c3cccc4c3sc3cc5c6ccc(N(c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c7ccc8oc9ccccc9c8c7)cc6c6ccccc6c5cc34)cc12.
What is the InChIKey of 5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine?
The InChIKey is LPNAIHTYQSUEEB-XQFZAKLLSA-N. The full InChI is InChI=1S/C99H60N2O2S/c1-3-22-83-63(4-2)67-25-7-14-33-84(67)98(83)87-36-17-10-28-70(87)73-48-43-62(55-90(73)98)101(60-45-50-95-81(53-60)75-31-13-20-40-93(75)103-95)91-38-21-32-76-82-56-78-65-24-6-5-23-64(65)77-51-58(41-46-66(77)79(78)57-96(82)104-97(76)91)100(59-44-49-94-80(52-59)74-30-12-19-39-92(74)102-94)61-42-47-72-71-29-11-18-37-88(71)99(89(72)54-61)85-34-15-8-26-68(85)69-27-9-16-35-86(69)99/h3-57H,2H2,1H3/b22-3-.
What are the key properties of 5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine?
5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine has a molecular weight of 1341.65 g/mol, XLogP of 27.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,21-N-di(dibenzofuran-2-yl)-21-N-[3'-ethenyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-yl]-5-N-(9,9'-spirobi[fluorene]-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine is sourced from PubChem (CID 146494540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).