24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene

C49H28N4OS — CID 140926948

IUPAC24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(N3c4cc5ccccc5cc4Oc4cc5c(cc43)sc3cc4c6ccccc6c6ccccc6c4cc35)n2)cc1
InChIInChI=1S/C49H28N4OS/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)53-41-23-31-17-7-8-18-32(31)24-43(41)54-44-26-40-39-25-37-35-21-11-9-19-33(35)34-20-10-12-22-36(34)38(37)27-45(39)55-46(40)28-42(44)53/h1-28H
InChIKeyBUSBSIINEDGOQT-UHFFFAOYSA-N
MW720.86 g/mol
LogP13.76
Rot. Bonds3

About 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene

24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene (PubChem CID 140926948) has the molecular formula C49H28N4OS and a molecular weight of 720.86 g/mol. Its IUPAC name is 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene.

Molecular Properties

Compound Name24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene
PubChem CID140926948
Molecular FormulaC49H28N4OS
Molecular Weight720.86 g/mol
Exact Mass720.20
IUPAC Name24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(N3c4cc5ccccc5cc4Oc4cc5c(cc43)sc3cc4c6ccccc6c6ccccc6c4cc35)n2)cc1
InChIInChI=1S/C49H28N4OS/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)53-41-23-31-17-7-8-18-32(31)24-43(41)54-44-26-40-39-25-37-35-21-11-9-19-33(35)34-20-10-12-22-36(34)38(37)27-45(39)55-46(40)28-42(44)53/h1-28H
InChIKeyBUSBSIINEDGOQT-UHFFFAOYSA-N
XLogP13.76
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene?
The IUPAC name of 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene (CID 140926948) is 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene.
What is the SMILES notation for 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene?
The canonical SMILES for 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene is c1ccc(-c2nc(-c3ccccc3)nc(N3c4cc5ccccc5cc4Oc4cc5c(cc43)sc3cc4c6ccccc6c6ccccc6c4cc35)n2)cc1.
What is the InChIKey of 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene?
The InChIKey is BUSBSIINEDGOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4OS/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)53-41-23-31-17-7-8-18-32(31)24-43(41)54-44-26-40-39-25-37-35-21-11-9-19-33(35)34-20-10-12-22-36(34)38(37)27-45(39)55-46(40)28-42(44)53/h1-28H.
What are the key properties of 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene?
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene has a molecular weight of 720.86 g/mol, XLogP of 13.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene is sourced from PubChem (CID 140926948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).