2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine

C49H34N2 — CID 174263156

IUPAC2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine
SMILESCC12c3ccccc3C(c3nc(-c4cccc(-c5ccccc5)c4)cc(-c4cccc(-c5ccccc5)c4)n3)(c3ccccc31)c1ccccc12
InChIInChI=1S/C49H34N2/c1-48-39-24-8-11-27-42(39)49(43-28-12-9-25-40(43)48,44-29-13-10-26-41(44)48)47-50-45(37-22-14-20-35(30-37)33-16-4-2-5-17-33)32-46(51-47)38-23-15-21-36(31-38)34-18-6-3-7-19-34/h2-32H,1H3
InChIKeyTWRSOVWGGHMWAU-UHFFFAOYSA-N
MW650.83 g/mol
LogP11.51
Rot. Bonds5

About 2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine

2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine (PubChem CID 174263156) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine
PubChem CID174263156
Molecular FormulaC49H34N2
Molecular Weight650.83 g/mol
Exact Mass650.27
IUPAC Name2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine
SMILESCC12c3ccccc3C(c3nc(-c4cccc(-c5ccccc5)c4)cc(-c4cccc(-c5ccccc5)c4)n3)(c3ccccc31)c1ccccc12
InChIInChI=1S/C49H34N2/c1-48-39-24-8-11-27-42(39)49(43-28-12-9-25-40(43)48,44-29-13-10-26-41(44)48)47-50-45(37-22-14-20-35(30-37)33-16-4-2-5-17-33)32-46(51-47)38-23-15-21-36(31-38)34-18-6-3-7-19-34/h2-32H,1H3
InChIKeyTWRSOVWGGHMWAU-UHFFFAOYSA-N
XLogP11.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine with MolForge

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Related Compounds

2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(3-phenylphenyl)pyridine
CID 146661203
4-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 167344536
4-phenyl-6-(3-phenylphenyl)-2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)pyrimidine
CID 170722297
2-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 167344461
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493
2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371
2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine
CID 142480360
4-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272146
4-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 167344491
2-(9,9-dimethyl-7-phenylfluoren-1-yl)-4,6-bis(3-phenylphenyl)pyrimidine
CID 126544505
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450777
4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 166995660

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine?
The IUPAC name of 2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine (CID 174263156) is 2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine?
The canonical SMILES for 2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine is CC12c3ccccc3C(c3nc(-c4cccc(-c5ccccc5)c4)cc(-c4cccc(-c5ccccc5)c4)n3)(c3ccccc31)c1ccccc12.
What is the InChIKey of 2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine?
The InChIKey is TWRSOVWGGHMWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-48-39-24-8-11-27-42(39)49(43-28-12-9-25-40(43)48,44-29-13-10-26-41(44)48)47-50-45(37-22-14-20-35(30-37)33-16-4-2-5-17-33)32-46(51-47)38-23-15-21-36(31-38)34-18-6-3-7-19-34/h2-32H,1H3.
What are the key properties of 2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine?
2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine has a molecular weight of 650.83 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,6-bis(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 174263156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).