3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine

C72H52N2 — CID 171052273

About 3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine

3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 171052273) has the molecular formula C72H52N2 and a molecular weight of 945.22 g/mol. Its IUPAC name is 3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
• PubChem CID: 171052273
• Molecular Formula: C72H52N2
• Molecular Weight: 945.22 g/mol
• Exact Mass: 944.41
• IUPAC Name: 3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
• SMILES: CC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccccc4)cc3)c3cccc(N(c4ccccc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4cc6c(ccc7ccccc76)cc4-5)c3)ccc21
• InChI: InChI=1S/C72H52N2/c1-71(2)67-33-18-17-32-62(67)66-46-59(41-43-68(66)71)74(56-38-36-50(37-39-56)49-20-7-3-8-21-49)58-30-19-29-57(45-58)73(55-27-13-6-14-28-55)60-40-42-63-65-44-52-35-34-51-22-15-16-31-61(51)64(52)48-70(65)72(69(63)47-60,53-23-9-4-10-24-53)54-25-11-5-12-26-54/h3-48H,1-2H3
• InChIKey: OGWGMVTXSQSKKI-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.22
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine?

The IUPAC name of 3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine (CID 171052273) is 3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine?

The canonical SMILES for 3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine is CC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccccc4)cc3)c3cccc(N(c4ccccc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4cc6c(ccc7ccccc76)cc4-5)c3)ccc21.

What is the InChIKey of 3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine?

The InChIKey is OGWGMVTXSQSKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52N2/c1-71(2)67-33-18-17-32-62(67)66-46-59(41-43-68(66)71)74(56-38-36-50(37-39-56)49-20-7-3-8-21-49)58-30-19-29-57(45-58)73(55-27-13-6-14-28-55)60-40-42-63-65-44-52-35-34-51-22-15-16-31-61(51)64(52)48-70(65)72(69(63)47-60,53-23-9-4-10-24-53)54-25-11-5-12-26-54/h3-48H,1-2H3.

What are the key properties of 3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine?

3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 945.22 g/mol, XLogP of 19.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 171052273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).