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

C58H46N4S — CID 59793418

IUPACN-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine
SMILESCC12CCC(c3nc4c(-c5ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc5)sc(-c5ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc5)c4nc31)C2(C)C
InChIInChI=1S/C58H46N4S/c1-57(2)50-34-35-58(57,3)56-51(50)59-52-53(60-56)55(41-26-30-47(31-27-41)62(45-20-8-5-9-21-45)49-33-23-39-15-11-13-17-43(39)37-49)63-54(52)40-24-28-46(29-25-40)61(44-18-6-4-7-19-44)48-32-22-38-14-10-12-16-42(38)36-48/h4-33,36-37,50H,34-35H2,1-3H3
InChIKeyGRXUTNVBAFEKAQ-UHFFFAOYSA-N
MW831.10 g/mol
LogP16.45
Rot. Bonds8

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

N-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine (PubChem CID 59793418) has the molecular formula C58H46N4S and a molecular weight of 831.10 g/mol. Its IUPAC name is N-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine
PubChem CID59793418
Molecular FormulaC58H46N4S
Molecular Weight831.10 g/mol
Exact Mass830.34
IUPAC NameN-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine
SMILESCC12CCC(c3nc4c(-c5ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc5)sc(-c5ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc5)c4nc31)C2(C)C
InChIInChI=1S/C58H46N4S/c1-57(2)50-34-35-58(57,3)56-51(50)59-52-53(60-56)55(41-26-30-47(31-27-41)62(45-20-8-5-9-21-45)49-33-23-39-15-11-13-17-43(39)37-49)63-54(52)40-24-28-46(29-25-40)61(44-18-6-4-7-19-44)48-32-22-38-14-10-12-16-42(38)36-48/h4-33,36-37,50H,34-35H2,1-3H3
InChIKeyGRXUTNVBAFEKAQ-UHFFFAOYSA-N
XLogP16.45
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.10
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine?
The IUPAC name of N-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine (CID 59793418) is N-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine.
What is the SMILES notation for N-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine?
The canonical SMILES for N-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine is CC12CCC(c3nc4c(-c5ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc5)sc(-c5ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc5)c4nc31)C2(C)C.
What is the InChIKey of N-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine?
The InChIKey is GRXUTNVBAFEKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N4S/c1-57(2)50-34-35-58(57,3)56-51(50)59-52-53(60-56)55(41-26-30-47(31-27-41)62(45-20-8-5-9-21-45)49-33-23-39-15-11-13-17-43(39)37-49)63-54(52)40-24-28-46(29-25-40)61(44-18-6-4-7-19-44)48-32-22-38-14-10-12-16-42(38)36-48/h4-33,36-37,50H,34-35H2,1-3H3.
What are the key properties of N-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine?
N-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine has a molecular weight of 831.10 g/mol, XLogP of 16.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-[11,14,14-trimethyl-7-[4-(N-naphthalen-2-ylanilino)phenyl]-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]naphthalen-2-amine is sourced from PubChem (CID 59793418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).