9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C40H31N — CID 166703055

About 9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 166703055) has the molecular formula C40H31N and a molecular weight of 525.70 g/mol. Its IUPAC name is 9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 166703055
• Molecular Formula: C40H31N
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.25
• IUPAC Name: 9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• SMILES: CC1(C)c2cc(-n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)ccc2C2C=CC=CC21C
• InChI: InChI=1S/C40H31N/c1-39(2)34-24-26(20-22-31(34)33-17-10-11-23-40(33,39)3)41-35-18-9-8-16-32(35)37-36-27-13-5-4-12-25(27)19-21-29(36)28-14-6-7-15-30(28)38(37)41/h4-24,33H,1-3H3
• InChIKey: WBINLHRLKQLUPZ-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	10.75
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 9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 166703055) is 9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is CC1(C)c2cc(-n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)ccc2C2C=CC=CC21C.

What is the InChIKey of 9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The InChIKey is WBINLHRLKQLUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N/c1-39(2)34-24-26(20-22-31(34)33-17-10-11-23-40(33,39)3)41-35-18-9-8-16-32(35)37-36-27-13-5-4-12-25(27)19-21-29(36)28-14-6-7-15-30(28)38(37)41/h4-24,33H,1-3H3.

What are the key properties of 9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 525.70 g/mol, XLogP of 10.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 166703055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).