35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene

C42H24N2S — CID 130398189

IUPAC35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene
SMILESc1ccc(-n2c3cc4ccccc4cc3c3cc4c(cc32)sc2cc3c(cc24)[nH]c2c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C42H24N2S/c1-2-12-26(13-3-1)44-37-19-25-11-5-4-10-24(25)18-31(37)32-20-33-34-21-36-35(22-39(34)45-40(33)23-38(32)44)41-29-16-8-6-14-27(29)28-15-7-9-17-30(28)42(41)43-36/h1-23,43H
InChIKeyNOWWLORMFZAEDZ-UHFFFAOYSA-N
MW588.74 g/mol
LogP12.25
Rot. Bonds1

About 35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene

35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene (PubChem CID 130398189) has the molecular formula C42H24N2S and a molecular weight of 588.74 g/mol. Its IUPAC name is 35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene.

Molecular Properties

Compound Name35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene
PubChem CID130398189
Molecular FormulaC42H24N2S
Molecular Weight588.74 g/mol
Exact Mass588.17
IUPAC Name35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene
SMILESc1ccc(-n2c3cc4ccccc4cc3c3cc4c(cc32)sc2cc3c(cc24)[nH]c2c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C42H24N2S/c1-2-12-26(13-3-1)44-37-19-25-11-5-4-10-24(25)18-31(37)32-20-33-34-21-36-35(22-39(34)45-40(33)23-38(32)44)41-29-16-8-6-14-27(29)28-15-7-9-17-30(28)42(41)43-36/h1-23,43H
InChIKeyNOWWLORMFZAEDZ-UHFFFAOYSA-N
XLogP12.25
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene with MolForge

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Related Compounds

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CID 142384549

Frequently Asked Questions

What is the IUPAC name of 35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene?
The IUPAC name of 35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene (CID 130398189) is 35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene.
What is the SMILES notation for 35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene?
The canonical SMILES for 35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene is c1ccc(-n2c3cc4ccccc4cc3c3cc4c(cc32)sc2cc3c(cc24)[nH]c2c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene?
The InChIKey is NOWWLORMFZAEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2S/c1-2-12-26(13-3-1)44-37-19-25-11-5-4-10-24(25)18-31(37)32-20-33-34-21-36-35(22-39(34)45-40(33)23-38(32)44)41-29-16-8-6-14-27(29)28-15-7-9-17-30(28)42(41)43-36/h1-23,43H.
What are the key properties of 35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene?
35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene has a molecular weight of 588.74 g/mol, XLogP of 12.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 35-phenyl-39-thia-18,35-diazadecacyclo[19.18.0.03,19.04,17.05,10.011,16.022,38.024,36.025,34.027,32]nonatriaconta-1,3(19),4(17),5,7,9,11,13,15,20,22(38),23,25,27,29,31,33,36-octadecaene is sourced from PubChem (CID 130398189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).