2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine

C51H38N2 — CID 140897404

IUPAC2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine
SMILESCCC1(CC)c2ccccc2-c2c1ccc1c3ccccc3c3cc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)ccc3c21
InChIInChI=1S/C51H38N2/c1-3-51(4-2)44-22-14-13-21-42(44)49-45(51)30-29-40-38-19-11-12-20-39(38)43-31-37(27-28-41(43)48(40)49)33-23-25-36(26-24-33)50-52-46(34-15-7-5-8-16-34)32-47(53-50)35-17-9-6-10-18-35/h5-32H,3-4H2,1-2H3
InChIKeyDRBSEDVLNMKJJN-UHFFFAOYSA-N
MW678.88 g/mol
LogP13.69
Rot. Bonds6

About 2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine

2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 140897404) has the molecular formula C51H38N2 and a molecular weight of 678.88 g/mol. Its IUPAC name is 2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine
PubChem CID140897404
Molecular FormulaC51H38N2
Molecular Weight678.88 g/mol
Exact Mass678.30
IUPAC Name2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine
SMILESCCC1(CC)c2ccccc2-c2c1ccc1c3ccccc3c3cc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)ccc3c21
InChIInChI=1S/C51H38N2/c1-3-51(4-2)44-22-14-13-21-42(44)49-45(51)30-29-40-38-19-11-12-20-39(38)43-31-37(27-28-41(43)48(40)49)33-23-25-36(26-24-33)50-52-46(34-15-7-5-8-16-34)32-47(53-50)35-17-9-6-10-18-35/h5-32H,3-4H2,1-2H3
InChIKeyDRBSEDVLNMKJJN-UHFFFAOYSA-N
XLogP13.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine with MolForge

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Related Compounds

2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 164832646
4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 138600008
4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 138599973
2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine
CID 138599979
2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine
CID 138600218
2-(22,22-dimethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 164832647
2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine
CID 138600066
2-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-6-(3-triphenylen-2-ylphenyl)pyrimidine
CID 142356680
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632096
2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138600050
2-[10-(9,9-dimethylfluoren-2-yl)triphenylen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138600144
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-3-ylpyrimidine
CID 155186130

Frequently Asked Questions

What is the IUPAC name of 2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine (CID 140897404) is 2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine is CCC1(CC)c2ccccc2-c2c1ccc1c3ccccc3c3cc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)ccc3c21.
What is the InChIKey of 2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is DRBSEDVLNMKJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N2/c1-3-51(4-2)44-22-14-13-21-42(44)49-45(51)30-29-40-38-19-11-12-20-39(38)43-31-37(27-28-41(43)48(40)49)33-23-25-36(26-24-33)50-52-46(34-15-7-5-8-16-34)32-47(53-50)35-17-9-6-10-18-35/h5-32H,3-4H2,1-2H3.
What are the key properties of 2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine?
2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 678.88 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 140897404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).