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

C57H39NS — CID 122504095

IUPACN-[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
SMILESCc1ccccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c(c4c2sc2ccccc24)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C57H39NS/c1-36-16-6-7-19-42(36)43-33-32-41(34-37(43)2)58(40-30-28-39(29-31-40)38-17-4-3-5-18-38)52-35-51-54(55-47-23-11-15-27-53(47)59-56(52)55)46-22-10-14-26-50(46)57(51)48-24-12-8-20-44(48)45-21-9-13-25-49(45)57/h3-35H,1-2H3
InChIKeyITINKBYBHHHAFO-UHFFFAOYSA-N
MW770.01 g/mol
LogP15.82
Rot. Bonds5

About 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

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 (PubChem CID 122504095) has the molecular formula C57H39NS and a molecular weight of 770.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID122504095
Molecular FormulaC57H39NS
Molecular Weight770.01 g/mol
Exact Mass769.28
IUPAC NameN-[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
SMILESCc1ccccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c(c4c2sc2ccccc24)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C57H39NS/c1-36-16-6-7-19-42(36)43-33-32-41(34-37(43)2)58(40-30-28-39(29-31-40)38-17-4-3-5-18-38)52-35-51-54(55-47-23-11-15-27-53(47)59-56(52)55)46-22-10-14-26-50(46)57(51)48-24-12-8-20-44(48)45-21-9-13-25-49(45)57/h3-35H,1-2H3
InChIKeyITINKBYBHHHAFO-UHFFFAOYSA-N
XLogP15.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.01
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

2'-phenyl-N,N-bis(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 134195004
5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine
CID 126632950
3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 145025124
12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine
CID 159090162
ethane;3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 145025123
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[4-(5-phenylnaphtho[1,2-b][1]benzothiol-6-yl)phenyl]phenyl]fluoren-2-amine
CID 169280592
N-(3-fluorophenyl)-N-(4-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,9'-fluorene]-11-amine
CID 129130372
9,9-diphenyl-N-[4-(5-phenylnaphtho[1,2-b][1]benzothiol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 169280776
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391793
N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 118910861
7-dibenzofuran-4-yl-N,N-bis(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15,17,19-nonaene-14,9'-fluorene]-11-amine
CID 122504074
N,N-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130462449

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c(c4c2sc2ccccc24)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1C.
What is the InChIKey of 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?
The InChIKey is ITINKBYBHHHAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39NS/c1-36-16-6-7-19-42(36)43-33-32-41(34-37(43)2)58(40-30-28-39(29-31-40)38-17-4-3-5-18-38)52-35-51-54(55-47-23-11-15-27-53(47)59-56(52)55)46-22-10-14-26-50(46)57(51)48-24-12-8-20-44(48)45-21-9-13-25-49(45)57/h3-35H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 770.01 g/mol, XLogP of 15.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122504095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).