2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine

C48H36N2 — CID 59195618

IUPAC2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5ncccn5)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21
InChIInChI=1S/C48H36N2/c1-47(2)40-16-9-7-12-32(40)34-21-18-30(27-42(34)47)29-19-23-38-39(26-29)44(36-14-5-6-15-37(36)45(38)46-49-24-11-25-50-46)31-20-22-35-33-13-8-10-17-41(33)48(3,4)43(35)28-31/h5-28H,1-4H3
InChIKeyRZRCPMAVPREPOF-UHFFFAOYSA-N
MW640.83 g/mol
LogP12.40
Rot. Bonds3

About 2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine

2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine (PubChem CID 59195618) has the molecular formula C48H36N2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine.

Molecular Properties

Compound Name2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine
PubChem CID59195618
Molecular FormulaC48H36N2
Molecular Weight640.83 g/mol
Exact Mass640.29
IUPAC Name2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5ncccn5)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21
InChIInChI=1S/C48H36N2/c1-47(2)40-16-9-7-12-32(40)34-21-18-30(27-42(34)47)29-19-23-38-39(26-29)44(36-14-5-6-15-37(36)45(38)46-49-24-11-25-50-46)31-20-22-35-33-13-8-10-17-41(33)48(3,4)43(35)28-31/h5-28H,1-4H3
InChIKeyRZRCPMAVPREPOF-UHFFFAOYSA-N
XLogP12.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[10-(9,9-dimethylfluoren-3-yl)-3-phenylanthracen-9-yl]pyrimidine
CID 59195756
2-[3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5-pyridin-2-ylphenyl]pyridine
CID 59195620
1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
CID 59195043
9-(9,9-dimethylfluoren-2-yl)-2-phenyl-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 59194700
4-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]pyridine;4-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]pyrimidine;2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-1,3,5-triazine
CID 160518735
9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene
CID 59195039
6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol
CID 149227774
2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]
CID 59195936
9-(9,9-dimethylfluoren-2-yl)-10-[10-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-3-methylanthracen-9-yl]-2-methylanthracene
CID 58782810
3-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-methylcarbazole
CID 59195703
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175295
9-(9,9-dimethylfluoren-3-yl)-2,10-diphenylanthracene
CID 59195155

Frequently Asked Questions

What is the IUPAC name of 2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine?
The IUPAC name of 2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine (CID 59195618) is 2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine.
What is the SMILES notation for 2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine?
The canonical SMILES for 2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5ncccn5)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21.
What is the InChIKey of 2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine?
The InChIKey is RZRCPMAVPREPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2/c1-47(2)40-16-9-7-12-32(40)34-21-18-30(27-42(34)47)29-19-23-38-39(26-29)44(36-14-5-6-15-37(36)45(38)46-49-24-11-25-50-46)31-20-22-35-33-13-8-10-17-41(33)48(3,4)43(35)28-31/h5-28H,1-4H3.
What are the key properties of 2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine?
2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine has a molecular weight of 640.83 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine is sourced from PubChem (CID 59195618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).