1,12-ditert-butyl-3,9-di(propan-2-yl)coronene

C38H40 — CID 58273288

IUPAC1,12-ditert-butyl-3,9-di(propan-2-yl)coronene
SMILESCC(C)c1cc2cc(C(C)(C)C)c3c(C(C)(C)C)cc4c(C(C)C)cc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C38H40/c1-19(2)25-16-23-17-28(37(5,6)7)35-29(38(8,9)10)18-27-26(20(3)4)15-22-12-11-21-13-14-24(25)33-30(21)31(22)34(27)36(35)32(23)33/h11-20H,1-10H3
InChIKeyGIYSVWQYDIIKGA-UHFFFAOYSA-N
MW496.74 g/mol
LogP11.76
Rot. Bonds2

About 1,12-ditert-butyl-3,9-di(propan-2-yl)coronene

1,12-ditert-butyl-3,9-di(propan-2-yl)coronene (PubChem CID 58273288) has the molecular formula C38H40 and a molecular weight of 496.74 g/mol. Its IUPAC name is 1,12-ditert-butyl-3,9-di(propan-2-yl)coronene.

Molecular Properties

Compound Name1,12-ditert-butyl-3,9-di(propan-2-yl)coronene
PubChem CID58273288
Molecular FormulaC38H40
Molecular Weight496.74 g/mol
Exact Mass496.31
IUPAC Name1,12-ditert-butyl-3,9-di(propan-2-yl)coronene
SMILESCC(C)c1cc2cc(C(C)(C)C)c3c(C(C)(C)C)cc4c(C(C)C)cc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C38H40/c1-19(2)25-16-23-17-28(37(5,6)7)35-29(38(8,9)10)18-27-26(20(3)4)15-22-12-11-21-13-14-24(25)33-30(21)31(22)34(27)36(35)32(23)33/h11-20H,1-10H3
InChIKeyGIYSVWQYDIIKGA-UHFFFAOYSA-N
XLogP11.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,12-ditert-butyl-3,9-di(propan-2-yl)coronene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-propan-2-ylcoronene
CID 140649327
1-tert-butylcoronene
CID 23533016
3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene
CID 159548301
4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene
CID 59845242
1,6-ditert-butylpyrene
CID 628771
4,9-di(propan-2-yl)pyrene
CID 145027852
1,3,4,7,9,10-hexatert-butylperylene
CID 58273316
4,6,9,11-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene;4,6,9,14-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13,15,17-nonaene;4,6,9,16-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene;4,9,11,16-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene;6,9,11,14-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene
CID 159907651
17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene
CID 162415357
2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
CID 102308946
5-tert-butyl-6-propan-2-yl-2-benzothiophene
CID 155404019
2,7-ditert-butyl-1,8-dinitropyrene
CID 10363854

Frequently Asked Questions

What is the IUPAC name of 1,12-ditert-butyl-3,9-di(propan-2-yl)coronene?
The IUPAC name of 1,12-ditert-butyl-3,9-di(propan-2-yl)coronene (CID 58273288) is 1,12-ditert-butyl-3,9-di(propan-2-yl)coronene.
What is the SMILES notation for 1,12-ditert-butyl-3,9-di(propan-2-yl)coronene?
The canonical SMILES for 1,12-ditert-butyl-3,9-di(propan-2-yl)coronene is CC(C)c1cc2cc(C(C)(C)C)c3c(C(C)(C)C)cc4c(C(C)C)cc5ccc6ccc1c1c6c5c4c3c21.
What is the InChIKey of 1,12-ditert-butyl-3,9-di(propan-2-yl)coronene?
The InChIKey is GIYSVWQYDIIKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40/c1-19(2)25-16-23-17-28(37(5,6)7)35-29(38(8,9)10)18-27-26(20(3)4)15-22-12-11-21-13-14-24(25)33-30(21)31(22)34(27)36(35)32(23)33/h11-20H,1-10H3.
What are the key properties of 1,12-ditert-butyl-3,9-di(propan-2-yl)coronene?
1,12-ditert-butyl-3,9-di(propan-2-yl)coronene has a molecular weight of 496.74 g/mol, XLogP of 11.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-ditert-butyl-3,9-di(propan-2-yl)coronene is sourced from PubChem (CID 58273288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).