4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine

C56H36N2S — CID 171602551

IUPAC4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4cccc(-c5ccc6c(c5)sc5ccc7c8ccccc8ccc7c56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C56H36N2S/c1-56(40-19-6-3-7-20-40)47-24-11-10-22-44(47)53-45(23-13-25-48(53)56)50-34-49(57-55(58-50)36-15-4-2-5-16-36)39-18-12-17-37(32-39)38-27-29-46-52(33-38)59-51-31-30-42-41-21-9-8-14-35(41)26-28-43(42)54(46)51/h2-34H,1H3
InChIKeyQAFZLJXNGQQOPT-UHFFFAOYSA-N
MW768.99 g/mol
LogP15.15
Rot. Bonds5

About 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine

4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine (PubChem CID 171602551) has the molecular formula C56H36N2S and a molecular weight of 768.99 g/mol. Its IUPAC name is 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine
PubChem CID171602551
Molecular FormulaC56H36N2S
Molecular Weight768.99 g/mol
Exact Mass768.26
IUPAC Name4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4cccc(-c5ccc6c(c5)sc5ccc7c8ccccc8ccc7c56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C56H36N2S/c1-56(40-19-6-3-7-20-40)47-24-11-10-22-44(47)53-45(23-13-25-48(53)56)50-34-49(57-55(58-50)36-15-4-2-5-16-36)39-18-12-17-37(32-39)38-27-29-46-52(33-38)59-51-31-30-42-41-21-9-8-14-35(41)26-28-43(42)54(46)51/h2-34H,1H3
InChIKeyQAFZLJXNGQQOPT-UHFFFAOYSA-N
XLogP15.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.99
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine with MolForge

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Related Compounds

4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine
CID 171603078
4-(9-methyl-9-phenylfluoren-4-yl)-6-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]-2-phenylpyrimidine
CID 171602685
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine
CID 171603850
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine
CID 171603665
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-phenylnaphtho[2,3-b][1]benzothiol-2-yl)phenyl]pyrimidine
CID 171602324
4-(3-dibenzothiophen-3-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603537
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171583967
4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine
CID 171603809
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603806
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171602759
4-(3-dibenzothiophen-3-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-naphthalen-2-ylpyrimidine
CID 171603496
4-(3-dibenzothiophen-1-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602365

Frequently Asked Questions

What is the IUPAC name of 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine?
The IUPAC name of 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine (CID 171602551) is 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine?
The canonical SMILES for 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine is CC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4cccc(-c5ccc6c(c5)sc5ccc7c8ccccc8ccc7c56)c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine?
The InChIKey is QAFZLJXNGQQOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2S/c1-56(40-19-6-3-7-20-40)47-24-11-10-22-44(47)53-45(23-13-25-48(53)56)50-34-49(57-55(58-50)36-15-4-2-5-16-36)39-18-12-17-37(32-39)38-27-29-46-52(33-38)59-51-31-30-42-41-21-9-8-14-35(41)26-28-43(42)54(46)51/h2-34H,1H3.
What are the key properties of 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine?
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine has a molecular weight of 768.99 g/mol, XLogP of 15.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine is sourced from PubChem (CID 171602551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).