4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline

C29H34N2 — CID 162693126

IUPAC4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline
SMILESCc1cc(-c2nc(C(C)C)nc3c2ccc2cccc(C(C)C)c23)cc(C(C)(C)C)c1
InChIInChI=1S/C29H34N2/c1-17(2)23-11-9-10-20-12-13-24-26(30-28(18(3)4)31-27(24)25(20)23)21-14-19(5)15-22(16-21)29(6,7)8/h9-18H,1-8H3
InChIKeyNKZKCHDMYKYVFB-UHFFFAOYSA-N
MW410.61 g/mol
LogP8.30
Rot. Bonds3

About 4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline

4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline (PubChem CID 162693126) has the molecular formula C29H34N2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline.

Molecular Properties

Compound Name4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline
PubChem CID162693126
Molecular FormulaC29H34N2
Molecular Weight410.61 g/mol
Exact Mass410.27
IUPAC Name4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline
SMILESCc1cc(-c2nc(C(C)C)nc3c2ccc2cccc(C(C)C)c23)cc(C(C)(C)C)c1
InChIInChI=1S/C29H34N2/c1-17(2)23-11-9-10-20-12-13-24-26(30-28(18(3)4)31-27(24)25(20)23)21-14-19(5)15-22(16-21)29(6,7)8/h9-18H,1-8H3
InChIKeyNKZKCHDMYKYVFB-UHFFFAOYSA-N
XLogP8.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 58.30
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-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline
CID 162692416
4-(3,5-dimethylphenyl)-9-methyl-2-propan-2-ylbenzo[h]quinazoline
CID 162692647
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium
CID 162692976
2-(3-tert-butyl-5-methylphenyl)quinoline
CID 146511822
5-(3-tert-butyl-5-methylphenyl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-b]pyridine
CID 155629261
[4-(3,5-dimethylphenyl)-2-methylbenzo[h]quinazolin-10-yl]-trimethylgermane
CID 162692812
6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
CID 171417966
4-(2,4-dimethylphenyl)-8,10-dimethyl-2-propan-2-ylbenzo[h]quinazoline
CID 162692996
tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-methyl-2-propan-2-ylbenzo[h]quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline;[4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylsilane;tetrakis(iridium)
CID 163943378
4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692664
1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline
CID 153463406
[4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162693189

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline?
The IUPAC name of 4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline (CID 162693126) is 4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline.
What is the SMILES notation for 4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline?
The canonical SMILES for 4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline is Cc1cc(-c2nc(C(C)C)nc3c2ccc2cccc(C(C)C)c23)cc(C(C)(C)C)c1.
What is the InChIKey of 4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline?
The InChIKey is NKZKCHDMYKYVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2/c1-17(2)23-11-9-10-20-12-13-24-26(30-28(18(3)4)31-27(24)25(20)23)21-14-19(5)15-22(16-21)29(6,7)8/h9-18H,1-8H3.
What are the key properties of 4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline?
4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline has a molecular weight of 410.61 g/mol, XLogP of 8.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-5-methylphenyl)-2,10-di(propan-2-yl)benzo[h]quinazoline is sourced from PubChem (CID 162693126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).