N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine

C54H31NOS2 — CID 149005427

About N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine

N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine (PubChem CID 149005427) has the molecular formula C54H31NOS2 and a molecular weight of 773.98 g/mol. Its IUPAC name is N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine.

Molecular Properties

• Compound Name: N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine
• PubChem CID: 149005427
• Molecular Formula: C54H31NOS2
• Molecular Weight: 773.98 g/mol
• Exact Mass: 773.18
• IUPAC Name: N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine
• SMILES: c1ccc2c(c1)ccc1cc(N(c3ccc(-c4ccc5oc6ccc7ccc8sc9ccccc9c8c7c6c5c4)cc3)c3cccc4c3sc3ccccc34)ccc12
• InChI: InChI=1S/C54H31NOS2/c1-2-9-39-33(8-1)16-17-36-30-38(25-26-40(36)39)55(45-13-7-12-42-41-10-3-5-14-48(41)58-54(42)45)37-23-18-32(19-24-37)35-21-27-46-44(31-35)52-47(56-46)28-20-34-22-29-50-53(51(34)52)43-11-4-6-15-49(43)57-50/h1-31H
• InChIKey: QALZZYHLGJPVGN-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 16.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.98
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine?

The IUPAC name of N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine (CID 149005427) is N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine.

What is the SMILES notation for N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine?

The canonical SMILES for N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine is c1ccc2c(c1)ccc1cc(N(c3ccc(-c4ccc5oc6ccc7ccc8sc9ccccc9c8c7c6c5c4)cc3)c3cccc4c3sc3ccccc34)ccc12.

What is the InChIKey of N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine?

The InChIKey is QALZZYHLGJPVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31NOS2/c1-2-9-39-33(8-1)16-17-36-30-38(25-26-40(36)39)55(45-13-7-12-42-41-10-3-5-14-48(41)58-54(42)45)37-23-18-32(19-24-37)35-21-27-46-44(31-35)52-47(56-46)28-20-34-22-29-50-53(51(34)52)43-11-4-6-15-49(43)57-50/h1-31H.

What are the key properties of N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine?

N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine has a molecular weight of 773.98 g/mol, XLogP of 16.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine is sourced from PubChem (CID 149005427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).