N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline

C62H50N4S — CID 59793420

IUPACN,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline
SMILESCC12CCC(c3nc4c(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)sc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)c4nc31)C2(C)C
InChIInChI=1S/C62H50N4S/c1-61(2)54-40-41-62(61,3)60-55(54)63-56-57(64-60)59(47-30-38-53(39-31-47)66(49-22-14-7-15-23-49)51-34-26-45(27-35-51)43-18-10-5-11-19-43)67-58(56)46-28-36-52(37-29-46)65(48-20-12-6-13-21-48)50-32-24-44(25-33-50)42-16-8-4-9-17-42/h4-39,54H,40-41H2,1-3H3
InChIKeyYNOJNPDMOKRUJQ-UHFFFAOYSA-N
MW883.18 g/mol
LogP17.47
Rot. Bonds10

About N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline

N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline (PubChem CID 59793420) has the molecular formula C62H50N4S and a molecular weight of 883.18 g/mol. Its IUPAC name is N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline.

Molecular Properties

Compound NameN,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline
PubChem CID59793420
Molecular FormulaC62H50N4S
Molecular Weight883.18 g/mol
Exact Mass882.38
IUPAC NameN,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline
SMILESCC12CCC(c3nc4c(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)sc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)c4nc31)C2(C)C
InChIInChI=1S/C62H50N4S/c1-61(2)54-40-41-62(61,3)60-55(54)63-56-57(64-60)59(47-30-38-53(39-31-47)66(49-22-14-7-15-23-49)51-34-26-45(27-35-51)43-18-10-5-11-19-43)67-58(56)46-28-36-52(37-29-46)65(48-20-12-6-13-21-48)50-32-24-44(25-33-50)42-16-8-4-9-17-42/h4-39,54H,40-41H2,1-3H3
InChIKeyYNOJNPDMOKRUJQ-UHFFFAOYSA-N
XLogP17.47
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.18
LogP ≤ 517.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline?
The IUPAC name of N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline (CID 59793420) is N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline.
What is the SMILES notation for N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline?
The canonical SMILES for N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline is CC12CCC(c3nc4c(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)sc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)c4nc31)C2(C)C.
What is the InChIKey of N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline?
The InChIKey is YNOJNPDMOKRUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N4S/c1-61(2)54-40-41-62(61,3)60-55(54)63-56-57(64-60)59(47-30-38-53(39-31-47)66(49-22-14-7-15-23-49)51-34-26-45(27-35-51)43-18-10-5-11-19-43)67-58(56)46-28-36-52(37-29-46)65(48-20-12-6-13-21-48)50-32-24-44(25-33-50)42-16-8-4-9-17-42/h4-39,54H,40-41H2,1-3H3.
What are the key properties of N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline?
N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline has a molecular weight of 883.18 g/mol, XLogP of 17.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diphenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]aniline is sourced from PubChem (CID 59793420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).