4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine

C42H33N3S — CID 129054467

IUPAC4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCC1C=CC=C(c2cccc(C3N=C(c4ccccc4)NC(c4ccc5c(ccc6ccc7sc8ccccc8c7c65)c4)N3)c2)C1
InChIInChI=1S/C42H33N3S/c1-26-9-7-12-29(23-26)30-13-8-14-32(24-30)41-43-40(28-10-3-2-4-11-28)44-42(45-41)33-19-21-34-31(25-33)18-17-27-20-22-37-39(38(27)34)35-15-5-6-16-36(35)46-37/h2-22,24-26,41-42,45H,23H2,1H3,(H,43,44)
InChIKeyNDCFPELHDHBDHH-UHFFFAOYSA-N
MW611.81 g/mol
LogP10.68
Rot. Bonds4

About 4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine

4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 129054467) has the molecular formula C42H33N3S and a molecular weight of 611.81 g/mol. Its IUPAC name is 4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID129054467
Molecular FormulaC42H33N3S
Molecular Weight611.81 g/mol
Exact Mass611.24
IUPAC Name4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCC1C=CC=C(c2cccc(C3N=C(c4ccccc4)NC(c4ccc5c(ccc6ccc7sc8ccccc8c7c65)c4)N3)c2)C1
InChIInChI=1S/C42H33N3S/c1-26-9-7-12-29(23-26)30-13-8-14-32(24-30)41-43-40(28-10-3-2-4-11-28)44-42(45-41)33-19-21-34-31(25-33)18-17-27-20-22-37-39(38(27)34)35-15-5-6-16-36(35)46-37/h2-22,24-26,41-42,45H,23H2,1H3,(H,43,44)
InChIKeyNDCFPELHDHBDHH-UHFFFAOYSA-N
XLogP10.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine (CID 129054467) is 4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine is CC1C=CC=C(c2cccc(C3N=C(c4ccccc4)NC(c4ccc5c(ccc6ccc7sc8ccccc8c7c65)c4)N3)c2)C1.
What is the InChIKey of 4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is NDCFPELHDHBDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3S/c1-26-9-7-12-29(23-26)30-13-8-14-32(24-30)41-43-40(28-10-3-2-4-11-28)44-42(45-41)33-19-21-34-31(25-33)18-17-27-20-22-37-39(38(27)34)35-15-5-6-16-36(35)46-37/h2-22,24-26,41-42,45H,23H2,1H3,(H,43,44).
What are the key properties of 4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine?
4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 611.81 g/mol, XLogP of 10.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 129054467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).