10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C50H35N3 — CID 129122755

About 10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 129122755) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 129122755
• Molecular Formula: C50H35N3
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.28
• IUPAC Name: 10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)c(-c1ccc(-c2cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n2)cc1)nc1ccccc13
• InChI: InChI=1S/C50H35N3/c1-50(2)43-19-11-9-17-38(43)41-29-40-39-18-10-12-20-45(39)51-48(42(40)30-44(41)50)36-27-25-35(26-28-36)47-31-46(52-49(53-47)37-15-7-4-8-16-37)34-23-21-33(22-24-34)32-13-5-3-6-14-32/h3-31H,1-2H3
• InChIKey: JJZXUVUVMUZUQT-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	12.82
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 10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 129122755) is 10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is CC1(C)c2ccccc2-c2cc3c(cc21)c(-c1ccc(-c2cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n2)cc1)nc1ccccc13.

What is the InChIKey of 10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is JJZXUVUVMUZUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-50(2)43-19-11-9-17-38(43)41-29-40-39-18-10-12-20-45(39)51-48(42(40)30-44(41)50)36-27-25-35(26-28-36)47-31-46(52-49(53-47)37-15-7-4-8-16-37)34-23-21-33(22-24-34)32-13-5-3-6-14-32/h3-31H,1-2H3.

What are the key properties of 10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 677.85 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 129122755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).