8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one

C38H21NO3S — CID 164758631

About 8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one

8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one (PubChem CID 164758631) has the molecular formula C38H21NO3S and a molecular weight of 571.66 g/mol. Its IUPAC name is 8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one.

Molecular Properties

• Compound Name: 8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
• PubChem CID: 164758631
• Molecular Formula: C38H21NO3S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.12
• IUPAC Name: 8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
• SMILES: Cc1ccc2c(c1)oc1ccc3c4ccccc4n(-c4cccc5c4oc4cc6sc7ccccc7c(=O)c6cc45)c3c12
• InChI: InChI=1S/C38H21NO3S/c1-20-13-14-24-31(17-20)41-30-16-15-22-21-7-2-4-10-28(21)39(36(22)35(24)30)29-11-6-9-23-26-18-27-34(19-32(26)42-38(23)29)43-33-12-5-3-8-25(33)37(27)40/h2-19H,1H3
• InChIKey: RKMZZPMTCRFOTG-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 48.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one?

The IUPAC name of 8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one (CID 164758631) is 8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one.

What is the SMILES notation for 8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one?

The canonical SMILES for 8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one is Cc1ccc2c(c1)oc1ccc3c4ccccc4n(-c4cccc5c4oc4cc6sc7ccccc7c(=O)c6cc45)c3c12.

What is the InChIKey of 8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one?

The InChIKey is RKMZZPMTCRFOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21NO3S/c1-20-13-14-24-31(17-20)41-30-16-15-22-21-7-2-4-10-28(21)39(36(22)35(24)30)29-11-6-9-23-26-18-27-34(19-32(26)42-38(23)29)43-33-12-5-3-8-25(33)37(27)40/h2-19H,1H3.

What are the key properties of 8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one?

8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one has a molecular weight of 571.66 g/mol, XLogP of 10.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one is sourced from PubChem (CID 164758631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).