9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine

C54H39N — CID 91499198

About 9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine

9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine (PubChem CID 91499198) has the molecular formula C54H39N and a molecular weight of 701.91 g/mol. Its IUPAC name is 9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine.

Molecular Properties

• Compound Name: 9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine
• PubChem CID: 91499198
• Molecular Formula: C54H39N
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.31
• IUPAC Name: 9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine
• SMILES: CC1c2cc(C=Cc3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5ccccc54)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
• InChI: InChI=1S/C54H39N/c1-35-50-32-37(24-29-43(50)44-31-28-42(34-51(35)44)55(40-12-4-2-5-13-40)41-14-6-3-7-15-41)21-20-36-22-25-38(26-23-36)39-27-30-49-52(33-39)54-47-18-10-8-16-45(47)53(49)46-17-9-11-19-48(46)54/h2-35,53-54H,1H3
• InChIKey: RRBQEQWMVQVINN-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine?

The IUPAC name of 9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine (CID 91499198) is 9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine.

What is the SMILES notation for 9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine?

The canonical SMILES for 9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine is CC1c2cc(C=Cc3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5ccccc54)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.

What is the InChIKey of 9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine?

The InChIKey is RRBQEQWMVQVINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N/c1-35-50-32-37(24-29-43(50)44-31-28-42(34-51(35)44)55(40-12-4-2-5-13-40)41-14-6-3-7-15-41)21-20-36-22-25-38(26-23-36)39-27-30-49-52(33-39)54-47-18-10-8-16-45(47)53(49)46-17-9-11-19-48(46)54/h2-35,53-54H,1H3.

What are the key properties of 9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine?

9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine has a molecular weight of 701.91 g/mol, XLogP of 14.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-7-[2-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]ethenyl]-N,N-diphenyl-9H-fluoren-2-amine is sourced from PubChem (CID 91499198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).