3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene

C55H37N — CID 58161500

About 3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene

3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene (PubChem CID 58161500) has the molecular formula C55H37N and a molecular weight of 711.91 g/mol. Its IUPAC name is 3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene.

Molecular Properties

• Compound Name: 3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
• PubChem CID: 58161500
• Molecular Formula: C55H37N
• Molecular Weight: 711.91 g/mol
• Exact Mass: 711.29
• IUPAC Name: 3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
• SMILES: CC1(C)c2cc(-c3ccc4ccccc4c3)ccc2-c2ccc(-n3c(-c4ccccc4)c(-c4ccccc4)c4cc5ccc6cccc7ccc(c5c67)c43)cc21
• InChI: InChI=1S/C55H37N/c1-55(2)48-32-41(40-22-20-34-12-9-10-17-39(34)30-40)25-27-44(48)45-29-26-43(33-49(45)55)56-53(38-15-7-4-8-16-38)52(35-13-5-3-6-14-35)47-31-42-23-21-36-18-11-19-37-24-28-46(54(47)56)51(42)50(36)37/h3-33H,1-2H3
• InChIKey: YXBWFWLFNXDPKX-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.91
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?

The IUPAC name of 3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene (CID 58161500) is 3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene.

What is the SMILES notation for 3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?

The canonical SMILES for 3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene is CC1(C)c2cc(-c3ccc4ccccc4c3)ccc2-c2ccc(-n3c(-c4ccccc4)c(-c4ccccc4)c4cc5ccc6cccc7ccc(c5c67)c43)cc21.

What is the InChIKey of 3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?

The InChIKey is YXBWFWLFNXDPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N/c1-55(2)48-32-41(40-22-20-34-12-9-10-17-39(34)30-40)25-27-44(48)45-29-26-43(33-49(45)55)56-53(38-15-7-4-8-16-38)52(35-13-5-3-6-14-35)47-31-42-23-21-36-18-11-19-37-24-28-46(54(47)56)51(42)50(36)37/h3-33H,1-2H3.

What are the key properties of 3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?

3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene has a molecular weight of 711.91 g/mol, XLogP of 14.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-4,5-diphenyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene is sourced from PubChem (CID 58161500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).