20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene

C44H24N2OS — CID 155282134

About 20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene

20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene (PubChem CID 155282134) has the molecular formula C44H24N2OS and a molecular weight of 628.76 g/mol. Its IUPAC name is 20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene
• PubChem CID: 155282134
• Molecular Formula: C44H24N2OS
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.16
• IUPAC Name: 20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene
• SMILES: c1ccc2cc3c(cc2c1)sc1ccc(-n2c4ccc5ccccc5c4c4c5c([nH]c6ccc7c8ccccc8ccc7c65)oc42)cc13
• InChI: InChI=1S/C44H24N2OS/c1-2-10-27-22-38-33(21-26(27)9-1)34-23-28(15-20-37(34)48-38)46-36-19-14-25-8-4-6-12-30(25)40(36)42-41-39-32-16-13-24-7-3-5-11-29(24)31(32)17-18-35(39)45-43(41)47-44(42)46/h1-23,45H
• InChIKey: CUYRUEZRGYGGPG-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 33.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene?

The IUPAC name of 20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene (CID 155282134) is 20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene.

What is the SMILES notation for 20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene?

The canonical SMILES for 20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene is c1ccc2cc3c(cc2c1)sc1ccc(-n2c4ccc5ccccc5c4c4c5c([nH]c6ccc7c8ccccc8ccc7c65)oc42)cc13.

What is the InChIKey of 20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene?

The InChIKey is CUYRUEZRGYGGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2OS/c1-2-10-27-22-38-33(21-26(27)9-1)34-23-28(15-20-37(34)48-38)46-36-19-14-25-8-4-6-12-30(25)40(36)42-41-39-32-16-13-24-7-3-5-11-29(24)31(32)17-18-35(39)45-43(41)47-44(42)46/h1-23,45H.

What are the key properties of 20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene?

20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene has a molecular weight of 628.76 g/mol, XLogP of 12.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-naphtho[2,3-b][1]benzothiol-2-yl-18-oxa-16,20-diazaoctacyclo[15.14.0.02,15.03,12.06,11.019,31.021,30.024,29]hentriaconta-1(17),2(15),3(12),4,6,8,10,13,19(31),21(30),22,24,26,28-tetradecaene is sourced from PubChem (CID 155282134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).