8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline

C31H29N3 — CID 176812271

IUPAC8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline
SMILES[C-]#[N+]C(C)(C)c1cc(-c2ncnc3c2ccc2cc(CC(C)(C)C)ccc23)cc2ccccc12
InChIInChI=1S/C31H29N3/c1-30(2,3)18-20-11-13-25-22(15-20)12-14-26-28(33-19-34-29(25)26)23-16-21-9-7-8-10-24(21)27(17-23)31(4,5)32-6/h7-17,19H,18H2,1-5H3
InChIKeyRCEQECCRLFYCNE-UHFFFAOYSA-N
MW443.59 g/mol
LogP8.35
Rot. Bonds3

About 8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline

8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline (PubChem CID 176812271) has the molecular formula C31H29N3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline.

Molecular Properties

Compound Name8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline
PubChem CID176812271
Molecular FormulaC31H29N3
Molecular Weight443.59 g/mol
Exact Mass443.24
IUPAC Name8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline
SMILES[C-]#[N+]C(C)(C)c1cc(-c2ncnc3c2ccc2cc(CC(C)(C)C)ccc23)cc2ccccc12
InChIInChI=1S/C31H29N3/c1-30(2,3)18-20-11-13-25-22(15-20)12-14-26-28(33-19-34-29(25)26)23-16-21-9-7-8-10-24(21)27(17-23)31(4,5)32-6/h7-17,19H,18H2,1-5H3
InChIKeyRCEQECCRLFYCNE-UHFFFAOYSA-N
XLogP8.35
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline
CID 176812267
17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 176812249
4-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-5,5-dimethyl-[1]benzogermolo[3,2-d]pyrimidine
CID 172528345
[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
CID 176855199
7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline
CID 156667246
methanamine;4-phenylbenzo[h]quinazoline
CID 154692621
4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164783347
4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile
CID 163364379
4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline
CID 156787409
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium
CID 176812340
4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine
CID 156665477
4-(4-tert-butylnaphthalen-2-yl)benzo[g]pteridine
CID 156629468

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline?
The IUPAC name of 8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline (CID 176812271) is 8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline.
What is the SMILES notation for 8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline?
The canonical SMILES for 8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline is [C-]#[N+]C(C)(C)c1cc(-c2ncnc3c2ccc2cc(CC(C)(C)C)ccc23)cc2ccccc12.
What is the InChIKey of 8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline?
The InChIKey is RCEQECCRLFYCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3/c1-30(2,3)18-20-11-13-25-22(15-20)12-14-26-28(33-19-34-29(25)26)23-16-21-9-7-8-10-24(21)27(17-23)31(4,5)32-6/h7-17,19H,18H2,1-5H3.
What are the key properties of 8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline?
8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline has a molecular weight of 443.59 g/mol, XLogP of 8.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline is sourced from PubChem (CID 176812271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).