4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline

C30H36N2 — CID 162692416

IUPAC4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline
SMILESCc1cc(-c2nc(C(C)C)nc3c2ccc2cccc(CC(C)C)c23)cc(C(C)(C)C)c1
InChIInChI=1S/C30H36N2/c1-18(2)14-22-11-9-10-21-12-13-25-27(31-29(19(3)4)32-28(25)26(21)22)23-15-20(5)16-24(17-23)30(6,7)8/h9-13,15-19H,14H2,1-8H3
InChIKeyNNWBCNXDYSXHLK-UHFFFAOYSA-N
MW424.63 g/mol
LogP8.38
Rot. Bonds4

About 4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline

4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline (PubChem CID 162692416) has the molecular formula C30H36N2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline.

Molecular Properties

Compound Name4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline
PubChem CID162692416
Molecular FormulaC30H36N2
Molecular Weight424.63 g/mol
Exact Mass424.29
IUPAC Name4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline
SMILESCc1cc(-c2nc(C(C)C)nc3c2ccc2cccc(CC(C)C)c23)cc(C(C)(C)C)c1
InChIInChI=1S/C30H36N2/c1-18(2)14-22-11-9-10-21-12-13-25-27(31-29(19(3)4)32-28(25)26(21)22)23-15-20(5)16-24(17-23)30(6,7)8/h9-13,15-19H,14H2,1-8H3
InChIKeyNNWBCNXDYSXHLK-UHFFFAOYSA-N
XLogP8.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 58.38
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)-2,10-di(propan-2-yl)benzo[h]quinazoline
CID 162693126
4-(3,5-dimethylphenyl)-9-methyl-2-propan-2-ylbenzo[h]quinazoline
CID 162692647
4-(7-methyldibenzofuran-4-yl)-8,10-bis(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline
CID 162692866
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
6-(3,5-dimethylphenyl)-1-(2-methylpropyl)naphthalene
CID 140751754
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline
CID 162693392
2-(3-tert-butyl-5-methylphenyl)quinoline
CID 146511822
[4-(3,5-dimethylphenyl)-2-methylbenzo[h]quinazolin-10-yl]-trimethylgermane
CID 162692812
4-(2,4-dimethylphenyl)-8,10-dimethyl-2-propan-2-ylbenzo[h]quinazoline
CID 162692996
12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 168816142
2-(3-tert-butyl-5-methylphenyl)-4-(2,2-dimethylpropyl)quinoline
CID 167260846
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline?
The IUPAC name of 4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline (CID 162692416) is 4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline.
What is the SMILES notation for 4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline?
The canonical SMILES for 4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline is Cc1cc(-c2nc(C(C)C)nc3c2ccc2cccc(CC(C)C)c23)cc(C(C)(C)C)c1.
What is the InChIKey of 4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline?
The InChIKey is NNWBCNXDYSXHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2/c1-18(2)14-22-11-9-10-21-12-13-25-27(31-29(19(3)4)32-28(25)26(21)22)23-15-20(5)16-24(17-23)30(6,7)8/h9-13,15-19H,14H2,1-8H3.
What are the key properties of 4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline?
4-(3-tert-butyl-5-methylphenyl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline has a molecular weight of 424.63 g/mol, XLogP of 8.38, 4 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)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline is sourced from PubChem (CID 162692416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).