9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

C73H47N3 — CID 121480542

About 9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 121480542) has the molecular formula C73H47N3 and a molecular weight of 966.20 g/mol. Its IUPAC name is 9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
• PubChem CID: 121480542
• Molecular Formula: C73H47N3
• Molecular Weight: 966.20 g/mol
• Exact Mass: 965.38
• IUPAC Name: 9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
• SMILES: CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4ccc(-c5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc(-n6c7ccccc7c7ccccc76)c5)cc4c4ccccc4c3cc21
• InChI: InChI=1S/C73H47N3/c1-73(2)66-41-62-53-26-12-10-24-51(53)50-23-9-11-25-52(50)60(62)39-64(66)65-40-61-56-34-33-46(38-59(56)54-27-13-14-28-55(54)63(61)42-67(65)73)47-35-48(37-49(36-47)76-70-31-17-15-29-57(70)58-30-16-18-32-71(58)76)72-74-68(44-19-5-3-6-20-44)43-69(75-72)45-21-7-4-8-22-45/h3-43H,1-2H3
• InChIKey: UFUAMSNSOSOHAQ-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.20
LogP ≤ 5	19.47
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 9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The IUPAC name of 9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (CID 121480542) is 9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

What is the SMILES notation for 9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The canonical SMILES for 9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4ccc(-c5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc(-n6c7ccccc7c7ccccc76)c5)cc4c4ccccc4c3cc21.

What is the InChIKey of 9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The InChIKey is UFUAMSNSOSOHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H47N3/c1-73(2)66-41-62-53-26-12-10-24-51(53)50-23-9-11-25-52(50)60(62)39-64(66)65-40-61-56-34-33-46(38-59(56)54-27-13-14-28-55(54)63(61)42-67(65)73)47-35-48(37-49(36-47)76-70-31-17-15-29-57(70)58-30-16-18-32-71(58)76)72-74-68(44-19-5-3-6-20-44)43-69(75-72)45-21-7-4-8-22-45/h3-43H,1-2H3.

What are the key properties of 9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 966.20 g/mol, XLogP of 19.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 121480542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).