1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine

C30H25N5S — CID 146479181

IUPAC1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine
SMILESCc1sc2c(c1C)C(c1ccc(N=C(c3ccccc3)c3ccccc3)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C30H25N5S/c1-19-20(2)36-30-27(19)29(31-18-26-34-33-21(3)35(26)30)24-14-16-25(17-15-24)32-28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17H,18H2,1-3H3
InChIKeyDTKFLRFXSIOGSW-UHFFFAOYSA-N
MW487.63 g/mol
LogP6.77
Rot. Bonds4

About 1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine

1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine (PubChem CID 146479181) has the molecular formula C30H25N5S and a molecular weight of 487.63 g/mol. Its IUPAC name is 1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine.

Molecular Properties

Compound Name1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine
PubChem CID146479181
Molecular FormulaC30H25N5S
Molecular Weight487.63 g/mol
Exact Mass487.18
IUPAC Name1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine
SMILESCc1sc2c(c1C)C(c1ccc(N=C(c3ccccc3)c3ccccc3)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C30H25N5S/c1-19-20(2)36-30-27(19)29(31-18-26-34-33-21(3)35(26)30)24-14-16-25(17-15-24)32-28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17H,18H2,1-3H3
InChIKeyDTKFLRFXSIOGSW-UHFFFAOYSA-N
XLogP6.77
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine with MolForge

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Related Compounds

CID 3307
CID 3307
CID 119175
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CID 10221338
CID 10221338
CID 10624368
CID 10624368
CID 10695884
CID 10695884
CID 14851906
CID 14851906
CID 123489867
CID 123489867
CID 127026874
CID 127026874
CID 15084148
CID 15084148
CID 15084157
CID 15084157
CID 44281321
CID 44281321

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine?
The IUPAC name of 1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine (CID 146479181) is 1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine.
What is the SMILES notation for 1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine?
The canonical SMILES for 1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine is Cc1sc2c(c1C)C(c1ccc(N=C(c3ccccc3)c3ccccc3)cc1)=NCc1nnc(C)n1-2.
What is the InChIKey of 1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine?
The InChIKey is DTKFLRFXSIOGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5S/c1-19-20(2)36-30-27(19)29(31-18-26-34-33-21(3)35(26)30)24-14-16-25(17-15-24)32-28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17H,18H2,1-3H3.
What are the key properties of 1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine?
1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine has a molecular weight of 487.63 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine is sourced from PubChem (CID 146479181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).