4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine

C29H36N2 — CID 160837004

IUPAC4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine
SMILESCc1nc(C(C)(C)C)c2c(n1)c1c(C)c(C)c(C)c(C)c1c1c(C)c(C)c(C)c(C)c21
InChIInChI=1S/C29H36N2/c1-13-14(2)19(7)24-22(17(13)5)23-18(6)15(3)16(4)20(8)25(23)27-26(24)28(29(10,11)12)31-21(9)30-27/h1-12H3
InChIKeyHFWWIUWGDXJXKL-UHFFFAOYSA-N
MW412.62 g/mol
LogP8.01
Rot. Bonds

About 4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine

4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine (PubChem CID 160837004) has the molecular formula C29H36N2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine
PubChem CID160837004
Molecular FormulaC29H36N2
Molecular Weight412.62 g/mol
Exact Mass412.29
IUPAC Name4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine
SMILESCc1nc(C(C)(C)C)c2c(n1)c1c(C)c(C)c(C)c(C)c1c1c(C)c(C)c(C)c(C)c21
InChIInChI=1S/C29H36N2/c1-13-14(2)19(7)24-22(17(13)5)23-18(6)15(3)16(4)20(8)25(23)27-26(24)28(29(10,11)12)31-21(9)30-27/h1-12H3
InChIKeyHFWWIUWGDXJXKL-UHFFFAOYSA-N
XLogP8.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2,6,7,8,9,10,11-heptamethyl-5,12-dihydronaphtho[2,3-g]quinazoline;11-tert-butyl-1,2,3,4,5,6,9-heptamethyl-7,12-dihydronaphtho[1,2-g]quinazoline;4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine;4-tert-butyl-2,6,7,8,9-pentamethyl-5,10-dihydrobenzo[g]quinazoline
CID 160837000
4,5,6-tritert-butyl-2-methylpyrimidine
CID 21040087
tetrakis(2,4,5,6,7,8-hexamethylquinazoline);2,4,6-trimethyl-1,3,5-triazine
CID 159228975
hexakis(2,4,5,6,7,8-hexamethylquinazoline);2,4,6-trimethyl-1,3,5-triazine
CID 159474049
1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine
CID 167657431
1,2,3,4,5,6,7,8-octamethylnaphthalene;2,4,5,6-tetramethylpyrimidine
CID 91135840
5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine
CID 147446332
2,5-ditert-butyl-3,6-dimethylpyrazine
CID 143714636
4-tert-butyl-2-methyl-[1]benzofuro[2,3-d]pyrimidine
CID 130258482
(6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate
CID 139386113
2-(2,5,6-trimethylpyrimidin-4-yl)propan-2-amine
CID 96852081
4,6-ditert-butyl-2-methylpyrimidine;ethane
CID 144567554

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine?
The IUPAC name of 4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine (CID 160837004) is 4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine.
What is the SMILES notation for 4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine?
The canonical SMILES for 4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine is Cc1nc(C(C)(C)C)c2c(n1)c1c(C)c(C)c(C)c(C)c1c1c(C)c(C)c(C)c(C)c21.
What is the InChIKey of 4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine?
The InChIKey is HFWWIUWGDXJXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2/c1-13-14(2)19(7)24-22(17(13)5)23-18(6)15(3)16(4)20(8)25(23)27-26(24)28(29(10,11)12)31-21(9)30-27/h1-12H3.
What are the key properties of 4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine?
4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine has a molecular weight of 412.62 g/mol, XLogP of 8.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,5,6,7,8,9,10,11,12-nonamethylphenanthro[9,10-d]pyrimidine is sourced from PubChem (CID 160837004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).