N,N-diphenyl-4-[1,14,14-trimethyl-7-(4-phenylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline

C44H37N3S — CID 59793424

IUPACN,N-diphenyl-4-[1,14,14-trimethyl-7-(4-phenylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline
SMILESCC12CCC(c3nc4c(-c5ccc(-c6ccccc6)cc5)sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c4nc31)C2(C)C
InChIInChI=1S/C44H37N3S/c1-43(2)36-27-28-44(43,3)42-37(36)45-38-39(46-42)41(48-40(38)31-21-19-30(20-22-31)29-13-7-4-8-14-29)32-23-25-35(26-24-32)47(33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-26,36H,27-28H2,1-3H3
InChIKeyKAWQMPXZJDMVMY-UHFFFAOYSA-N
MW639.87 g/mol
LogP12.34
Rot. Bonds6

About N,N-diphenyl-4-[1,14,14-trimethyl-7-(4-phenylphenyl)-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-[1,14,14-trimethyl-7-(4-phenylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline (PubChem CID 59793424) has the molecular formula C44H37N3S and a molecular weight of 639.87 g/mol. Its IUPAC name is N,N-diphenyl-4-[1,14,14-trimethyl-7-(4-phenylphenyl)-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-[1,14,14-trimethyl-7-(4-phenylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline
PubChem CID59793424
Molecular FormulaC44H37N3S
Molecular Weight639.87 g/mol
Exact Mass639.27
IUPAC NameN,N-diphenyl-4-[1,14,14-trimethyl-7-(4-phenylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline
SMILESCC12CCC(c3nc4c(-c5ccc(-c6ccccc6)cc5)sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c4nc31)C2(C)C
InChIInChI=1S/C44H37N3S/c1-43(2)36-27-28-44(43,3)42-37(36)45-38-39(46-42)41(48-40(38)31-21-19-30(20-22-31)29-13-7-4-8-14-29)32-23-25-35(26-24-32)47(33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-26,36H,27-28H2,1-3H3
InChIKeyKAWQMPXZJDMVMY-UHFFFAOYSA-N
XLogP12.34
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.87
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-diphenyl-4-[1,14,14-trimethyl-7-(4-phenylphenyl)-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-[1,14,14-trimethyl-7-(4-phenylphenyl)-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-[1,14,14-trimethyl-7-(4-phenylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline (CID 59793424) is N,N-diphenyl-4-[1,14,14-trimethyl-7-(4-phenylphenyl)-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-[1,14,14-trimethyl-7-(4-phenylphenyl)-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-[1,14,14-trimethyl-7-(4-phenylphenyl)-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(-c6ccccc6)cc5)sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c4nc31)C2(C)C.
What is the InChIKey of N,N-diphenyl-4-[1,14,14-trimethyl-7-(4-phenylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]aniline?
The InChIKey is KAWQMPXZJDMVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N3S/c1-43(2)36-27-28-44(43,3)42-37(36)45-38-39(46-42)41(48-40(38)31-21-19-30(20-22-31)29-13-7-4-8-14-29)32-23-25-35(26-24-32)47(33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-26,36H,27-28H2,1-3H3.
What are the key properties of N,N-diphenyl-4-[1,14,14-trimethyl-7-(4-phenylphenyl)-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-[1,14,14-trimethyl-7-(4-phenylphenyl)-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 639.87 g/mol, XLogP of 12.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[1,14,14-trimethyl-7-(4-phenylphenyl)-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 59793424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).