1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole

C55H38FN5 — CID 129308577

IUPAC1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole
SMILESCC1(C)c2ccccc2-c2ccc3c(c(-c4ccc(-c5cnc(-c6nc(-c7ccc(F)cc7)cc(-c7ccc(-c8ccccc8)cc7)n6)nc5)cc4)cn3-c3ccccc3)c21
InChIInChI=1S/C55H38FN5/c1-55(2)47-16-10-9-15-44(47)45-29-30-50-51(52(45)55)46(34-61(50)43-13-7-4-8-14-43)38-21-17-37(18-22-38)41-32-57-53(58-33-41)54-59-48(31-49(60-54)40-25-27-42(56)28-26-40)39-23-19-36(20-24-39)35-11-5-3-6-12-35/h3-34H,1-2H3
InChIKeyODIFDNHZXRCRDK-UHFFFAOYSA-N
MW787.94 g/mol
LogP13.66
Rot. Bonds7

About 1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole

1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole (PubChem CID 129308577) has the molecular formula C55H38FN5 and a molecular weight of 787.94 g/mol. Its IUPAC name is 1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole.

Molecular Properties

Compound Name1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole
PubChem CID129308577
Molecular FormulaC55H38FN5
Molecular Weight787.94 g/mol
Exact Mass787.31
IUPAC Name1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole
SMILESCC1(C)c2ccccc2-c2ccc3c(c(-c4ccc(-c5cnc(-c6nc(-c7ccc(F)cc7)cc(-c7ccc(-c8ccccc8)cc7)n6)nc5)cc4)cn3-c3ccccc3)c21
InChIInChI=1S/C55H38FN5/c1-55(2)47-16-10-9-15-44(47)45-29-30-50-51(52(45)55)46(34-61(50)43-13-7-4-8-14-43)38-21-17-37(18-22-38)41-32-57-53(58-33-41)54-59-48(31-49(60-54)40-25-27-42(56)28-26-40)39-23-19-36(20-24-39)35-11-5-3-6-12-35/h3-34H,1-2H3
InChIKeyODIFDNHZXRCRDK-UHFFFAOYSA-N
XLogP13.66
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.94
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole?
The IUPAC name of 1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole (CID 129308577) is 1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole.
What is the SMILES notation for 1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole?
The canonical SMILES for 1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole is CC1(C)c2ccccc2-c2ccc3c(c(-c4ccc(-c5cnc(-c6nc(-c7ccc(F)cc7)cc(-c7ccc(-c8ccccc8)cc7)n6)nc5)cc4)cn3-c3ccccc3)c21.
What is the InChIKey of 1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole?
The InChIKey is ODIFDNHZXRCRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38FN5/c1-55(2)47-16-10-9-15-44(47)45-29-30-50-51(52(45)55)46(34-61(50)43-13-7-4-8-14-43)38-21-17-37(18-22-38)41-32-57-53(58-33-41)54-59-48(31-49(60-54)40-25-27-42(56)28-26-40)39-23-19-36(20-24-39)35-11-5-3-6-12-35/h3-34H,1-2H3.
What are the key properties of 1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole?
1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole has a molecular weight of 787.94 g/mol, XLogP of 13.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(4-fluorophenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrimidin-5-yl]phenyl]-10,10-dimethyl-3-phenylindeno[2,1-e]indole is sourced from PubChem (CID 129308577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).