6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene

C62H30N4O2S2 — CID 146513077

About 6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene

6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene (PubChem CID 146513077) has the molecular formula C62H30N4O2S2 and a molecular weight of 927.08 g/mol. Its IUPAC name is 6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene
• PubChem CID: 146513077
• Molecular Formula: C62H30N4O2S2
• Molecular Weight: 927.08 g/mol
• Exact Mass: 926.18
• IUPAC Name: 6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene
• SMILES: c1ccc2c(c1)nc1c3c(cc(-c4ccc5c(c4)nc4c6c(ccc7sc8ccccc8c76)c6cc7c(cc6n54)oc4ccccc47)c4sc5ccccc5c43)c3cc4oc5ccccc5c4cc3n21
• InChI: InChI=1S/C62H30N4O2S2/c1-7-17-49-32(11-1)40-27-38-34-22-24-55-56(35-13-3-9-19-53(35)69-55)58(34)61-64-44-25-31(21-23-46(44)66(61)48(38)30-52(40)68-49)37-26-42-39-29-51-41(33-12-2-8-18-50(33)67-51)28-47(39)65-45-16-6-5-15-43(45)63-62(65)59(42)57-36-14-4-10-20-54(36)70-60(37)57/h1-30H
• InChIKey: KUUVQCHZEUDABM-UHFFFAOYSA-N
• XLogP: 18.10
• TPSA: 60.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.08
LogP ≤ 5	18.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene?

The IUPAC name of 6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene (CID 146513077) is 6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene.

What is the SMILES notation for 6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene?

The canonical SMILES for 6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene is c1ccc2c(c1)nc1c3c(cc(-c4ccc5c(c4)nc4c6c(ccc7sc8ccccc8c76)c6cc7c(cc6n54)oc4ccccc47)c4sc5ccccc5c43)c3cc4oc5ccccc5c4cc3n21.

What is the InChIKey of 6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene?

The InChIKey is KUUVQCHZEUDABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H30N4O2S2/c1-7-17-49-32(11-1)40-27-38-34-22-24-55-56(35-13-3-9-19-53(35)69-55)58(34)61-64-44-25-31(21-23-46(44)66(61)48(38)30-52(40)68-49)37-26-42-39-29-51-41(33-12-2-8-18-50(33)67-51)28-47(39)65-45-16-6-5-15-43(45)63-62(65)59(42)57-36-14-4-10-20-54(36)70-60(37)57/h1-30H.

What are the key properties of 6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene?

6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene has a molecular weight of 927.08 g/mol, XLogP of 18.10, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(27-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11,13,15,17,20,22,25,28,30,32,34-hexadecaen-21-yl)-33-oxa-19-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3(8),4,6,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene is sourced from PubChem (CID 146513077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).