N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine

C64H47NS — CID 174165685

IUPACN-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine
SMILESC/C=C\C(=C/C=C/N(c1ccc(-c2ccccc2)cc1)c1cccc2c1-c1ccccc1C21c2ccccc2-c2c1ccc1sc3ccccc3c21)c1ccc(C)c(-c2ccccc2C)c1
InChIInChI=1S/C64H47NS/c1-4-18-44(47-33-32-43(3)53(41-47)49-23-9-8-19-42(49)2)22-17-40-65(48-36-34-46(35-37-48)45-20-6-5-7-21-45)58-30-16-29-56-61(58)50-24-10-13-27-54(50)64(56)55-28-14-11-25-51(55)62-57(64)38-39-60-63(62)52-26-12-15-31-59(52)66-60/h4-41H,1-3H3/b18-4-,40-17+,44-22+
InChIKeyCKAZTNAZALEWGB-YOGNUQDNSA-N
MW862.15 g/mol
LogP17.66
Rot. Bonds8

About N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine

N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine (PubChem CID 174165685) has the molecular formula C64H47NS and a molecular weight of 862.15 g/mol. Its IUPAC name is N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine.

Molecular Properties

Compound NameN-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine
PubChem CID174165685
Molecular FormulaC64H47NS
Molecular Weight862.15 g/mol
Exact Mass861.34
IUPAC NameN-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine
SMILESC/C=C\C(=C/C=C/N(c1ccc(-c2ccccc2)cc1)c1cccc2c1-c1ccccc1C21c2ccccc2-c2c1ccc1sc3ccccc3c21)c1ccc(C)c(-c2ccccc2C)c1
InChIInChI=1S/C64H47NS/c1-4-18-44(47-33-32-43(3)53(41-47)49-23-9-8-19-42(49)2)22-17-40-65(48-36-34-46(35-37-48)45-20-6-5-7-21-45)58-30-16-29-56-61(58)50-24-10-13-27-54(50)64(56)55-28-14-11-25-51(55)62-57(64)38-39-60-63(62)52-26-12-15-31-59(52)66-60/h4-41H,1-3H3/b18-4-,40-17+,44-22+
InChIKeyCKAZTNAZALEWGB-YOGNUQDNSA-N
XLogP17.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.15
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine with MolForge

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Related Compounds

N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 167177911
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
N-[3-methyl-4-(2-methylphenyl)phenyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene-14,9'-fluorene]-11-amine
CID 122504095
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylspiro[anthracene-10,9'-fluorene]-4'-amine
CID 167176354
N-(4-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130463343
N,N-diphenylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130463355
CID 145291896
CID 145291896
2,4-diphenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine
CID 134251837
N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308853
2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine
CID 148983450
N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine
CID 130463327
N-(2-dibenzothiophen-2-ylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-4-amine
CID 166663845

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine?
The IUPAC name of N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine (CID 174165685) is N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine.
What is the SMILES notation for N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine?
The canonical SMILES for N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine is C/C=C\C(=C/C=C/N(c1ccc(-c2ccccc2)cc1)c1cccc2c1-c1ccccc1C21c2ccccc2-c2c1ccc1sc3ccccc3c21)c1ccc(C)c(-c2ccccc2C)c1.
What is the InChIKey of N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine?
The InChIKey is CKAZTNAZALEWGB-YOGNUQDNSA-N. The full InChI is InChI=1S/C64H47NS/c1-4-18-44(47-33-32-43(3)53(41-47)49-23-9-8-19-42(49)2)22-17-40-65(48-36-34-46(35-37-48)45-20-6-5-7-21-45)58-30-16-29-56-61(58)50-24-10-13-27-54(50)64(56)55-28-14-11-25-51(55)62-57(64)38-39-60-63(62)52-26-12-15-31-59(52)66-60/h4-41H,1-3H3/b18-4-,40-17+,44-22+.
What are the key properties of N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine?
N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine has a molecular weight of 862.15 g/mol, XLogP of 17.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E,5Z)-4-[4-methyl-3-(2-methylphenyl)phenyl]hepta-1,3,5-trienyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4'-amine is sourced from PubChem (CID 174165685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).