N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine

C57H38N4S — CID 142427201

IUPACN-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3nc(-n4c5ccccc5c5c6sc7ccccc7c6c6ccccc6c54)c4ccccc4n3)cccc21
InChIInChI=1S/C57H38N4S/c1-57(2)44-25-12-8-21-40(44)51-45(57)26-16-29-48(51)60(37-33-31-36(32-34-37)35-17-4-3-5-18-35)56-58-46-27-13-9-22-41(46)55(59-56)61-47-28-14-10-23-42(47)52-53(61)39-20-7-6-19-38(39)50-43-24-11-15-30-49(43)62-54(50)52/h3-34H,1-2H3
InChIKeyVZFKKKWIPPUGSV-UHFFFAOYSA-N
MW811.03 g/mol
LogP15.69
Rot. Bonds5

About N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine

N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine (PubChem CID 142427201) has the molecular formula C57H38N4S and a molecular weight of 811.03 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine
PubChem CID142427201
Molecular FormulaC57H38N4S
Molecular Weight811.03 g/mol
Exact Mass810.28
IUPAC NameN-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3nc(-n4c5ccccc5c5c6sc7ccccc7c6c6ccccc6c54)c4ccccc4n3)cccc21
InChIInChI=1S/C57H38N4S/c1-57(2)44-25-12-8-21-40(44)51-45(57)26-16-29-48(51)60(37-33-31-36(32-34-37)35-17-4-3-5-18-35)56-58-46-27-13-9-22-41(46)55(59-56)61-47-28-14-10-23-42(47)52-53(61)39-20-7-6-19-38(39)50-43-24-11-15-30-49(43)62-54(50)52/h3-34H,1-2H3
InChIKeyVZFKKKWIPPUGSV-UHFFFAOYSA-N
XLogP15.69
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.03
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-4-yl)-4-(8-phenylbenzo[a]carbazol-11-yl)-N-(4-phenylphenyl)quinazolin-2-amine
CID 146369088
N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine
CID 158996403
4-([1]benzofuro[2,3-b]carbazol-7-yl)-N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)quinazolin-2-amine
CID 142427179
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)fluoren-4-amine
CID 170044787
4-dibenzothiophen-1-yl-6-(9,9-dimethylfluoren-4-yl)-N-(2-phenylphenyl)-N-(4-phenylphenyl)-1,3,5-triazin-2-amine
CID 118888356
9,9-dimethyl-N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]fluoren-4-amine
CID 121358632
N-(9,9-dimethylfluoren-4-yl)-8-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 138484635
N-dibenzofuran-1-yl-N-(4-dibenzofuran-4-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-naphthalen-2-yl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine
CID 158441358
5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 142290540
9,9-dimethyl-N-[3-(12-naphthalen-1-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;3-(12-naphthalen-1-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N,N-bis(4-phenylphenyl)aniline
CID 159416339
N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 121285816
N-(9,9-dimethylfluoren-4-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N-(4-phenylphenyl)quinazolin-4-amine
CID 142427212

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine?
The IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine (CID 142427201) is N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine is CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3nc(-n4c5ccccc5c5c6sc7ccccc7c6c6ccccc6c54)c4ccccc4n3)cccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine?
The InChIKey is VZFKKKWIPPUGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4S/c1-57(2)44-25-12-8-21-40(44)51-45(57)26-16-29-48(51)60(37-33-31-36(32-34-37)35-17-4-3-5-18-35)56-58-46-27-13-9-22-41(46)55(59-56)61-47-28-14-10-23-42(47)52-53(61)39-20-7-6-19-38(39)50-43-24-11-15-30-49(43)62-54(50)52/h3-34H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine?
N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine has a molecular weight of 811.03 g/mol, XLogP of 15.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)quinazolin-2-amine is sourced from PubChem (CID 142427201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).