2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine

C45H32N2 — CID 176795074

IUPAC2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c(-c4cccc5c4-c4cc6ccccc6cc4C5(C)C)c4c([2H])c([2H])c([2H])c([2H])c34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H32N2/c1-45(2)39-23-13-22-36(43(39)38-26-31-18-9-10-19-32(31)27-40(38)45)35-24-25-37(34-21-12-11-20-33(34)35)44-46-41(29-14-5-3-6-15-29)28-42(47-44)30-16-7-4-8-17-30/h3-28H,1-2H3/i3D,4D,5D,6D,7D,8D,11D,12D,14D,15D,16D,17D,20D,21D,24D,25D
InChIKeyKYVORPIDOXJDOS-FKAQMUTOSA-N
MW616.86 g/mol
LogP11.76
Rot. Bonds4

About 2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine

2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine (PubChem CID 176795074) has the molecular formula C45H32N2 and a molecular weight of 616.86 g/mol. Its IUPAC name is 2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine.

Molecular Properties

Compound Name2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine
PubChem CID176795074
Molecular FormulaC45H32N2
Molecular Weight616.86 g/mol
Exact Mass616.36
IUPAC Name2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c(-c4cccc5c4-c4cc6ccccc6cc4C5(C)C)c4c([2H])c([2H])c([2H])c([2H])c34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H32N2/c1-45(2)39-23-13-22-36(43(39)38-26-31-18-9-10-19-32(31)27-40(38)45)35-24-25-37(34-21-12-11-20-33(34)35)44-46-41(29-14-5-3-6-15-29)28-42(47-44)30-16-7-4-8-17-30/h3-28H,1-2H3/i3D,4D,5D,6D,7D,8D,11D,12D,14D,15D,16D,17D,20D,21D,24D,25D
InChIKeyKYVORPIDOXJDOS-FKAQMUTOSA-N
XLogP11.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.86
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine
CID 176793790
2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 176793951
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine
CID 176793932
2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-dinaphthalen-1-ylpyrimidine
CID 176793764
2-(11,11-dimethylbenzo[b]fluoren-4-yl)-4,6-dinaphthalen-1-ylpyrimidine
CID 176794950
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine
CID 176794525
4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine
CID 176794260
2-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)pyrimidine
CID 176794554
2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-2-ylpyrimidine
CID 176793607
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176795210
4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176793905

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine?
The IUPAC name of 2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine (CID 176795074) is 2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine.
What is the SMILES notation for 2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine?
The canonical SMILES for 2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c(-c4cccc5c4-c4cc6ccccc6cc4C5(C)C)c4c([2H])c([2H])c([2H])c([2H])c34)n2)c([2H])c1[2H].
What is the InChIKey of 2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine?
The InChIKey is KYVORPIDOXJDOS-FKAQMUTOSA-N. The full InChI is InChI=1S/C45H32N2/c1-45(2)39-23-13-22-36(43(39)38-26-31-18-9-10-19-32(31)27-40(38)45)35-24-25-37(34-21-12-11-20-33(34)35)44-46-41(29-14-5-3-6-15-29)28-42(47-44)30-16-7-4-8-17-30/h3-28H,1-2H3/i3D,4D,5D,6D,7D,8D,11D,12D,14D,15D,16D,17D,20D,21D,24D,25D.
What are the key properties of 2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine?
2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine has a molecular weight of 616.86 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6,7,8-hexadeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine is sourced from PubChem (CID 176795074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).