9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole

C44H25NO2 — CID 59147268

About 9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole

9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole (PubChem CID 59147268) has the molecular formula C44H25NO2 and a molecular weight of 599.69 g/mol. Its IUPAC name is 9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole.

Molecular Properties

• Compound Name: 9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole
• PubChem CID: 59147268
• Molecular Formula: C44H25NO2
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.19
• IUPAC Name: 9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole
• SMILES: c1ccc2c(c1)cc(-c1ccc3oc4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4c3c1)c1ccccc12
• InChI: InChI=1S/C44H25NO2/c1-2-10-29-26(9-1)23-34(31-12-4-3-11-30(29)31)27-17-19-39-35(24-27)43-41(46-39)21-22-42-44(43)36-25-28(18-20-40(36)47-42)45-37-15-7-5-13-32(37)33-14-6-8-16-38(33)45/h1-25H
• InChIKey: ZTDSXZNJASNYTD-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 31.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
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 9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole?

The IUPAC name of 9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole (CID 59147268) is 9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole.

What is the SMILES notation for 9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole?

The canonical SMILES for 9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole is c1ccc2c(c1)cc(-c1ccc3oc4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4c3c1)c1ccccc12.

What is the InChIKey of 9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole?

The InChIKey is ZTDSXZNJASNYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25NO2/c1-2-10-29-26(9-1)23-34(31-12-4-3-11-30(29)31)27-17-19-39-35(24-27)43-41(46-39)21-22-42-44(43)36-25-28(18-20-40(36)47-42)45-37-15-7-5-13-32(37)33-14-6-8-16-38(33)45/h1-25H.

What are the key properties of 9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole?

9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole has a molecular weight of 599.69 g/mol, XLogP of 12.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(18-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole is sourced from PubChem (CID 59147268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).