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

C50H42N4S — CID 59793423

IUPACN,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline
SMILESCC12CCC(c3nc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c4nc31)C2(C)C
InChIInChI=1S/C50H42N4S/c1-49(2)42-32-33-50(49,3)48-43(42)51-44-45(52-48)47(35-26-30-41(31-27-35)54(38-20-12-6-13-21-38)39-22-14-7-15-23-39)55-46(44)34-24-28-40(29-25-34)53(36-16-8-4-9-17-36)37-18-10-5-11-19-37/h4-31,42H,32-33H2,1-3H3
InChIKeyMGEANAGBMZZVHC-UHFFFAOYSA-N
MW730.98 g/mol
LogP14.14
Rot. Bonds8

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

N,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline (PubChem CID 59793423) has the molecular formula C50H42N4S and a molecular weight of 730.98 g/mol. Its IUPAC name is N,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline
PubChem CID59793423
Molecular FormulaC50H42N4S
Molecular Weight730.98 g/mol
Exact Mass730.31
IUPAC NameN,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline
SMILESCC12CCC(c3nc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c4nc31)C2(C)C
InChIInChI=1S/C50H42N4S/c1-49(2)42-32-33-50(49,3)48-43(42)51-44-45(52-48)47(35-26-30-41(31-27-35)54(38-20-12-6-13-21-38)39-22-14-7-15-23-39)55-46(44)34-24-28-40(29-25-34)53(36-16-8-4-9-17-36)37-18-10-5-11-19-37/h4-31,42H,32-33H2,1-3H3
InChIKeyMGEANAGBMZZVHC-UHFFFAOYSA-N
XLogP14.14
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.98
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline (CID 59793423) is N,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline is CC12CCC(c3nc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c4nc31)C2(C)C.
What is the InChIKey of N,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline?
The InChIKey is MGEANAGBMZZVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4S/c1-49(2)42-32-33-50(49,3)48-43(42)51-44-45(52-48)47(35-26-30-41(31-27-35)54(38-20-12-6-13-21-38)39-22-14-7-15-23-39)55-46(44)34-24-28-40(29-25-34)53(36-16-8-4-9-17-36)37-18-10-5-11-19-37/h4-31,42H,32-33H2,1-3H3.
What are the key properties of N,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline?
N,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline has a molecular weight of 730.98 g/mol, XLogP of 14.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[11,14,14-trimethyl-7-[4-(N-phenylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline is sourced from PubChem (CID 59793423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).