5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

C69H45N3 — CID 121340588

IUPAC5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3c3cc5c6cc(-c7ccccc7)ccc6n(-c6cc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)c5cc43)cc21
InChIInChI=1S/C69H45N3/c1-69(2)62-23-13-12-22-55(62)56-32-29-49(38-63(56)69)48-28-31-54-57(36-48)52-20-10-11-21-53(52)58-39-61-60-37-47(42-14-4-3-5-15-42)30-33-65(60)72(66(61)40-59(54)58)67-41-64(50-26-24-43-16-6-8-18-45(43)34-50)70-68(71-67)51-27-25-44-17-7-9-19-46(44)35-51/h3-41H,1-2H3
InChIKeyDDACFZVQQZFKJY-UHFFFAOYSA-N
MW916.14 g/mol
LogP18.31
Rot. Bonds5

About 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 121340588) has the molecular formula C69H45N3 and a molecular weight of 916.14 g/mol. Its IUPAC name is 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
PubChem CID121340588
Molecular FormulaC69H45N3
Molecular Weight916.14 g/mol
Exact Mass915.36
IUPAC Name5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3c3cc5c6cc(-c7ccccc7)ccc6n(-c6cc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)c5cc43)cc21
InChIInChI=1S/C69H45N3/c1-69(2)62-23-13-12-22-55(62)56-32-29-49(38-63(56)69)48-28-31-54-57(36-48)52-20-10-11-21-53(52)58-39-61-60-37-47(42-14-4-3-5-15-42)30-33-65(60)72(66(61)40-59(54)58)67-41-64(50-26-24-43-16-6-8-18-45(43)34-50)70-68(71-67)51-27-25-44-17-7-9-19-46(44)35-51/h3-41H,1-2H3
InChIKeyDDACFZVQQZFKJY-UHFFFAOYSA-N
XLogP18.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.14
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene with MolForge

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Related Compounds

23-(2,6-diphenylpyrimidin-4-yl)-19-(4-methylphenyl)-5-naphthalen-2-yl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340736
3-[3-(6-carbazol-9-yl-2-phenylpyrimidin-4-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-9-phenylcarbazole
CID 67678505
5-dibenzofuran-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-naphthalen-2-yl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340643
9-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole
CID 176794335
6-(9,9-dimethylfluoren-2-yl)-1-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 145327732
9-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]-2,7-diphenylcarbazole
CID 168742742
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-[9-(4-phenylphenyl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 159796041
23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-10-(9,9-dimethylfluoren-3-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340528
3-(9,9-dimethylfluoren-2-yl)-9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 145327687
9-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]-3,6-diphenylcarbazole
CID 167237394
3-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 67678496
8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene
CID 123220371

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 121340588) is 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3c3cc5c6cc(-c7ccccc7)ccc6n(-c6cc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)c5cc43)cc21.
What is the InChIKey of 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The InChIKey is DDACFZVQQZFKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45N3/c1-69(2)62-23-13-12-22-55(62)56-32-29-49(38-63(56)69)48-28-31-54-57(36-48)52-20-10-11-21-53(52)58-39-61-60-37-47(42-14-4-3-5-15-42)30-33-65(60)72(66(61)40-59(54)58)67-41-64(50-26-24-43-16-6-8-18-45(43)34-50)70-68(71-67)51-27-25-44-17-7-9-19-46(44)35-51/h3-41H,1-2H3.
What are the key properties of 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 916.14 g/mol, XLogP of 18.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 121340588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).