9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole

C43H29F2N3 — CID 67678128

IUPAC9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4)n3)cc21
InChIInChI=1S/C43H29F2N3/c1-43(2)36-11-7-6-10-32(36)33-19-14-28(22-37(33)43)39-25-38(26-8-4-3-5-9-26)46-42(47-39)27-12-17-31(18-13-27)48-40-20-15-29(44)23-34(40)35-24-30(45)16-21-41(35)48/h3-25H,1-2H3
InChIKeyKSQFVCSEAGFYPR-UHFFFAOYSA-N
MW625.72 g/mol
LogP11.16
Rot. Bonds4

About 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole

9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole (PubChem CID 67678128) has the molecular formula C43H29F2N3 and a molecular weight of 625.72 g/mol. Its IUPAC name is 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole.

Molecular Properties

Compound Name9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole
PubChem CID67678128
Molecular FormulaC43H29F2N3
Molecular Weight625.72 g/mol
Exact Mass625.23
IUPAC Name9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4)n3)cc21
InChIInChI=1S/C43H29F2N3/c1-43(2)36-11-7-6-10-32(36)33-19-14-28(22-37(33)43)39-25-38(26-8-4-3-5-9-26)46-42(47-39)27-12-17-31(18-13-27)48-40-20-15-29(44)23-34(40)35-24-30(45)16-21-41(35)48/h3-25H,1-2H3
InChIKeyKSQFVCSEAGFYPR-UHFFFAOYSA-N
XLogP11.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole?
The IUPAC name of 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole (CID 67678128) is 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole.
What is the SMILES notation for 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole?
The canonical SMILES for 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4)n3)cc21.
What is the InChIKey of 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole?
The InChIKey is KSQFVCSEAGFYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29F2N3/c1-43(2)36-11-7-6-10-32(36)33-19-14-28(22-37(33)43)39-25-38(26-8-4-3-5-9-26)46-42(47-39)27-12-17-31(18-13-27)48-40-20-15-29(44)23-34(40)35-24-30(45)16-21-41(35)48/h3-25H,1-2H3.
What are the key properties of 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole?
9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole has a molecular weight of 625.72 g/mol, XLogP of 11.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole is sourced from PubChem (CID 67678128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).