7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine

C51H36N2O — CID 146213041

About 7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine

7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine (PubChem CID 146213041) has the molecular formula C51H36N2O and a molecular weight of 692.86 g/mol. Its IUPAC name is 7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine.

Molecular Properties

• Compound Name: 7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine
• PubChem CID: 146213041
• Molecular Formula: C51H36N2O
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.28
• IUPAC Name: 7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine
• SMILES: CC1(C)c2ccccc2N(c2ccc3c(ccc4cc(N(c5ccccc5)c5cccc6ccccc56)ccc43)c2)c2cc3oc4ccccc4c3cc21
• InChI: InChI=1S/C51H36N2O/c1-51(2)44-19-9-10-20-47(44)53(48-32-50-43(31-45(48)51)42-18-8-11-22-49(42)54-50)38-26-28-40-35(30-38)24-23-34-29-37(25-27-39(34)40)52(36-15-4-3-5-16-36)46-21-12-14-33-13-6-7-17-41(33)46/h3-32H,1-2H3
• InChIKey: IDWVWBTUDWXMQU-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	14.62
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 7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine?

The IUPAC name of 7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine (CID 146213041) is 7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine.

What is the SMILES notation for 7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine?

The canonical SMILES for 7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine is CC1(C)c2ccccc2N(c2ccc3c(ccc4cc(N(c5ccccc5)c5cccc6ccccc56)ccc43)c2)c2cc3oc4ccccc4c3cc21.

What is the InChIKey of 7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine?

The InChIKey is IDWVWBTUDWXMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2O/c1-51(2)44-19-9-10-20-47(44)53(48-32-50-43(31-45(48)51)42-18-8-11-22-49(42)54-50)38-26-28-40-35(30-38)24-23-34-29-37(25-27-39(34)40)52(36-15-4-3-5-16-36)46-21-12-14-33-13-6-7-17-41(33)46/h3-32H,1-2H3.

What are the key properties of 7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine?

7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine has a molecular weight of 692.86 g/mol, XLogP of 14.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine is sourced from PubChem (CID 146213041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).