4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine

C49H44N2 — CID 58881276

IUPAC4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5nccc(C6=CC7C(C=C6)C6C=CC=CC6C7(C)C)n5)ccc3-4)cc21
InChIInChI=1S/C49H44N2/c1-47(2)39-13-9-7-11-33(39)35-19-15-29(25-41(35)47)30-16-20-37-38-22-18-32(28-44(38)49(5,6)42(37)26-30)46-50-24-23-45(51-46)31-17-21-36-34-12-8-10-14-40(34)48(3,4)43(36)27-31/h7-28,34,36,40,43H,1-6H3
InChIKeyNXHIMAPQQMJCCX-UHFFFAOYSA-N
MW660.91 g/mol
LogP12.01
Rot. Bonds3

About 4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine

4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine (PubChem CID 58881276) has the molecular formula C49H44N2 and a molecular weight of 660.91 g/mol. Its IUPAC name is 4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine.

Molecular Properties

Compound Name4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine
PubChem CID58881276
Molecular FormulaC49H44N2
Molecular Weight660.91 g/mol
Exact Mass660.35
IUPAC Name4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5nccc(C6=CC7C(C=C6)C6C=CC=CC6C7(C)C)n5)ccc3-4)cc21
InChIInChI=1S/C49H44N2/c1-47(2)39-13-9-7-11-33(39)35-19-15-29(25-41(35)47)30-16-20-37-38-22-18-32(28-44(38)49(5,6)42(37)26-30)46-50-24-23-45(51-46)31-17-21-36-34-12-8-10-14-40(34)48(3,4)43(36)27-31/h7-28,34,36,40,43H,1-6H3
InChIKeyNXHIMAPQQMJCCX-UHFFFAOYSA-N
XLogP12.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(9,9-dimethylfluoren-2-yl)-4-phenyl-1,3,5-triazine
CID 118245468
1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
CID 122427216
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
2-(9,9-dimethylfluoren-2-yl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 118245460
2,4-bis[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]pyrimidine;4,6-bis[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]pyrimidine;2-[3,5-bis[3-tert-butyl-5-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4,6-bis[4-(3,5-ditert-butylphenyl)phenyl]-2-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidine
CID 157070571
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 118427115
2-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]-9,9-dimethylfluorene
CID 58351434
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 58273805

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine?
The IUPAC name of 4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine (CID 58881276) is 4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine.
What is the SMILES notation for 4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine?
The canonical SMILES for 4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5nccc(C6=CC7C(C=C6)C6C=CC=CC6C7(C)C)n5)ccc3-4)cc21.
What is the InChIKey of 4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine?
The InChIKey is NXHIMAPQQMJCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N2/c1-47(2)39-13-9-7-11-33(39)35-19-15-29(25-41(35)47)30-16-20-37-38-22-18-32(28-44(38)49(5,6)42(37)26-30)46-50-24-23-45(51-46)31-17-21-36-34-12-8-10-14-40(34)48(3,4)43(36)27-31/h7-28,34,36,40,43H,1-6H3.
What are the key properties of 4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine?
4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine has a molecular weight of 660.91 g/mol, XLogP of 12.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethyl-4a,4b,8a,9a-tetrahydrofluoren-2-yl)-2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]pyrimidine is sourced from PubChem (CID 58881276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).